6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 407858
• 分子式: C27H27N5O3S2
• 平均质量: 533.66498
• 单一同位素质量: 533.15553175
• SMILES: c12n(cc(n1)CNC(=O)c1c(nc(c3csc4c3cccc4)cc1)N(CC1OCCOC1)C)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc(nc1N(CC1COCCO1)C)c1csc2c1cccc2
• InChI: InChI=1S/C27H27N5O3S2/c1-17-12-32-13-18(29-27(32)37-17)11-28-26(33)21-7-8-23(22-16-36-24-6-4-3-5-20(22)24)30-25(21)31(2)14-19-15-34-9-10-35-19/h3-8,12-13,16,19H,9-11,14-15H2,1-2H3,(H,28,33)
• InChIKey: OSRIJOYYLFTOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyridine-3-carboxamide
• 别名: 6-(1-benzothien-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.041078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4660244
• LogD (pH = 7.4): 4.507057
• Log P: 4.5075936
• 摩尔折射率: 157.1119 cm^3
• 极化性: 57.065937 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.22
• LOG S: -8.19
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7