6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 480444
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(nc(c2csc3c2cccc3)ccc1C(=O)NCCn1cncc1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nc(ccc1C(=O)NCCn1cncc1)c1csc2c1cccc2)CC1COCCO1
• InChI: InChI=1S/C25H27N5O3S/c1-29(14-18-15-32-12-13-33-18)24-20(25(31)27-9-11-30-10-8-26-17-30)6-7-22(28-24)21-16-34-23-5-3-2-4-19(21)23/h2-8,10,16-18H,9,11-15H2,1H3,(H,27,31)
• InChIKey: ASPDBIJBXOGJRC-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-(1H-imidazol-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[2-(imidazol-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(1-benzothien-3-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.229691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5927272
• LogD (pH = 7.4): 3.0750885
• Log P: 3.1427097
• 摩尔折射率: 132.4513 cm^3
• 极化性: 52.322166 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.61
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8