N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 726972
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2C)N(C)C)CC1
• InChI: InChI=1S/C18H26N6O/c1-12-8-13(2)24(22-12)11-18(6-7-18)10-20-16(25)15-9-19-17(23(4)5)21-14(15)3/h8-9H,6-7,10-11H2,1-5H3,(H,20,25)
• InChIKey: BEGFNJDOJWNBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1666553
• LogD (pH = 7.4): 1.1706225
• Log P: 1.1706733
• 摩尔折射率: 110.2196 cm^3
• 极化性: 36.383224 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6