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

• ChemBase编号: 727080
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(ncc1C(=O)NCC1(Cn3c(ncc3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N6O/c1-12-8-13(2)24-16(22-12)15(9-21-24)17(25)20-10-18(4-5-18)11-23-7-6-19-14(23)3/h6-9H,4-5,10-11H2,1-3H3,(H,20,25)
• InChIKey: UUEDKMVBJCOQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3562371
• LogD (pH = 7.4): 0.41276142
• Log P: 0.6561211
• 摩尔折射率: 105.6936 cm^3
• 极化性: 35.427418 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.81
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5