N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 610916
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(nc(c1)O)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-11-21-13(8-17(27)22-11)9-20-18(28)12-3-4-16-15(7-12)23-19(24(16)2)25-6-5-14(26)10-25/h3-4,7-8,14,26H,5-6,9-10H2,1-2H3,(H,20,28)(H,21,22,27)/t14-/m0/s1
• InChIKey: RWGBRVWPMFNRLI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.95728
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3599325
• LogD (pH = 7.4): 1.5179576
• Log P: 1.5204469
• 摩尔折射率: 104.2746 cm^3
• 极化性: 39.669193 Å^3
• 极化表面积: 116.4 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: 6
• 质子供体: 3
• Log P: -1.26
• LOG S: -2.22
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 4