N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 667221
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)22-16-19-8-14(9-20-16)15(24)21-10-17(4-5-17)11-23-7-6-18-13(23)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24)(H,19,20,22)
• InChIKey: QOMJKMYMAYJUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36553752
• LogD (pH = 7.4): 0.40354016
• Log P: 0.6468996
• 摩尔折射率: 94.2083 cm^3
• 极化性: 34.708458 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7