N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase编号: 325834
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-11-8-12(2)24(18(26)20-11)7-6-17(25)23(3)10-16-21-14-5-4-13(19)9-15(14)22-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,22)
• InChIKey: DVIOSEYYYVJOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.368145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9987868
• LogD (pH = 7.4): 1.0776117
• Log P: 1.0787654
• 摩尔折射率: 100.3256 cm^3
• 极化性: 38.953564 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5