4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

• ChemBase编号: 681473
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-4-10-27-15(2)17(12-24-27)18-5-8-22-19(25-18)23-13-20(6-7-20)14-26-11-9-21-16(26)3/h5,8-9,11-12H,4,6-7,10,13-14H2,1-3H3,(H,22,23,25)
• InChIKey: OAYGVYVIDPEOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.386986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3238449
• LogD (pH = 7.4): 2.0956337
• Log P: 2.3390276
• 摩尔折射率: 119.1557 cm^3
• 极化性: 41.2221 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.24
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8