N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 595535
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2ccncc2)CC1
• Canonical SMILES: O=C(c1ccncc1)NCC1CCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-18-5-3-2-4-17(18)23-19(24)14-25-11-8-15(13-25)12-22-20(26)16-6-9-21-10-7-16/h2-7,9-10,15H,8,11-14H2,1H3,(H,22,26)
• InChIKey: QIWHMAGMPWEPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.17019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8562937
• LogD (pH = 7.4): 0.8151512
• Log P: 1.2218585
• 摩尔折射率: 101.1923 cm^3
• 极化性: 39.788708 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5