N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 371870
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H22N6O2/c1-11-13(10-20-17(21-11)22(2)3)16(25)19-9-12-6-7-14-15(8-12)24(5)18(26)23(14)4/h6-8,10H,9H2,1-5H3,(H,19,25)
• InChIKey: WMAAVGNWFXETIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.057488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.027896
• LogD (pH = 7.4): 1.0288748
• Log P: 1.0288873
• 摩尔折射率: 100.4447 cm^3
• 极化性: 36.54 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4