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

• ChemBase编号: 548346
• 分子式: C26H25N5O3S2
• 平均质量: 519.6384
• 单一同位素质量: 519.13988169
• SMILES: c1(nc(c2csc3c2cccc3)ccc1C(=O)NCc1nc2n(c1)ccs2)N(CC1OCCOC1)C
• Canonical SMILES: O=C(c1ccc(nc1N(CC1COCCO1)C)c1csc2c1cccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C26H25N5O3S2/c1-30(14-18-15-33-9-10-34-18)24-20(25(32)27-12-17-13-31-8-11-35-26(31)28-17)6-7-22(29-24)21-16-36-23-5-3-2-4-19(21)23/h2-8,11,13,16,18H,9-10,12,14-15H2,1H3,(H,27,32)
• InChIKey: MGINVNLBGRHLGW-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-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}pyridine-3-carboxamide
• 别名: 6-(1-benzothien-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.040724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.833555
• LogD (pH = 7.4): 3.8613715
• Log P: 3.8617327
• 摩尔折射率: 152.0556 cm^3
• 极化性: 55.30804 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: 4.72
• LOG S: -7.58
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7