2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 594882
• 分子式: C28H31N5O3S
• 平均质量: 517.64244
• 单一同位素质量: 517.21476088
• SMILES: c1(c(C(=O)NCc2nc3c(n2C)cccc3)ccc(n1)c1ccc(SC)cc1)N(CC1OCCOC1)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C28H31N5O3S/c1-32(17-20-18-35-14-15-36-20)27-22(12-13-23(31-27)19-8-10-21(37-3)11-9-19)28(34)29-16-26-30-24-6-4-5-7-25(24)33(26)2/h4-13,20H,14-18H2,1-3H3,(H,29,34)
• InChIKey: PLLGZHGEDZEMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.23146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.148795
• LogD (pH = 7.4): 4.2935104
• Log P: 4.295549
• 摩尔折射率: 147.6764 cm^3
• 极化性: 58.463974 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7