2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 446956
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1ccncc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-18-3-2-15(19(27)22-10-6-14-4-8-21-9-5-14)12-17(18)23-20(24)25-11-7-16(26)13-25/h2-5,8-9,12,16,26H,6-7,10-11,13H2,1H3,(H,22,27)/t16-/m0/s1
• InChIKey: GQTPAFFNLNVOIR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(pyridin-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(4-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.44061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1259667
• LogD (pH = 7.4): 1.399125
• Log P: 1.403352
• 摩尔折射率: 103.8118 cm^3
• 极化性: 40.00458 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.23
• LOG S: -2.07
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5