5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 611439
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(nc(c1)C(=O)NCc1c3c(cnc1C)CNCC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-11-6-12(2)25-18(23-11)7-17(24-25)19(26)22-10-16-13(3)21-9-14-8-20-5-4-15(14)16/h6-7,9,20H,4-5,8,10H2,1-3H3,(H,22,26)
• InChIKey: NHNWCZDEYVVFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.458321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3483672
• LogD (pH = 7.4): -0.8161197
• Log P: 0.680479
• 摩尔折射率: 110.7227 cm^3
• 极化性: 37.300907 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.87
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3