5-ethyl-2,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 716307
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(Cn2c(ncc2)C)CC1)CC
• Canonical SMILES: CCc1cc(NCC2(CC2)Cn2ccnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6/c1-5-16-10-17(25-18(22-16)13(2)14(3)23-25)21-11-19(6-7-19)12-24-9-8-20-15(24)4/h8-10,21H,5-7,11-12H2,1-4H3
• InChIKey: VNDWZRKMEDMMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2769641
• LogD (pH = 7.4): 2.0462778
• Log P: 2.28964
• 摩尔折射率: 110.2755 cm^3
• 极化性: 37.21962 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6