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

• ChemBase编号: 351433
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N(CCc1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C17H20N6O/c1-10-5-4-6-12-15(10)22-14(20-12)7-8-23(3)16(24)13-9-11(2)19-17(18)21-13/h4-6,9H,7-8H2,1-3H3,(H,20,22)(H2,18,19,21)
• InChIKey: QMISPDXHCRQKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1667593
• LogD (pH = 7.4): 1.5410742
• Log P: 1.5491403
• 摩尔折射率: 93.0507 cm^3
• 极化性: 35.477837 Å^3
• 极化表面积: 100.79 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: 1.64
• LOG S: -2.97
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4