2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 313595
• 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)c1nc(nc(c1)C(C)C)N)C
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-10(2)12-8-13(22-17(19)21-12)16(25)20-9-11-5-6-14-15(7-11)24(4)18(26)23(14)3/h5-8,10H,9H2,1-4H3,(H,20,25)(H2,19,21,22)
• InChIKey: PNNKSYHOPRWLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7207876
• LogD (pH = 7.4): 1.7212836
• Log P: 1.72129
• 摩尔折射率: 99.5459 cm^3
• 极化性: 36.543636 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 4