2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 519527
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c(nc(nc1)C1CC1)O)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C1CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H23N5O3/c1-3-25(20(27)14-11-21-18(12-4-5-12)24-19(14)26)9-8-17-22-15-7-6-13(28-2)10-16(15)23-17/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23)(H,21,24,26)
• InChIKey: FYRZIZWHPUVILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.867739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6191509
• LogD (pH = 7.4): 3.067788
• Log P: 3.078882
• 摩尔折射率: 104.6734 cm^3
• 极化性: 40.500015 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7