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

• ChemBase编号: 717904
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(cc(n1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H24N6O2/c1-12-8-13(2)23-18(22-12)10-21-19(28)14-4-5-17-16(9-14)24-20(25(17)3)26-7-6-15(27)11-26/h4-5,8-9,15,27H,6-7,10-11H2,1-3H3,(H,21,28)/t15-/m0/s1
• InChIKey: BVDFEKJGJASJMS-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2137604
• LogD (pH = 7.4): 1.3717765
• Log P: 1.3742502
• 摩尔折射率: 106.5717 cm^3
• 极化性: 40.804974 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: 0.5
• LOG S: -2.4
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4