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

• ChemBase编号: 489083
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncc(nc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-8-21-14(9-20-12)10-22-18(27)13-3-4-17-16(7-13)23-19(24(17)2)25-6-5-15(26)11-25/h3-4,7-9,15,26H,5-6,10-11H2,1-2H3,(H,22,27)/t15-/m0/s1
• InChIKey: JJPGDCYROMBRTL-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.307345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.049960643
• LogD (pH = 7.4): 0.107393496
• Log P: 0.109860465
• 摩尔折射率: 100.9692 cm^3
• 极化性: 39.040108 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.98
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4