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

• ChemBase编号: 437253
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-10-5-16-21-9-15(18(26)24(16)23-10)17(25)22-8-14-11(2)20-7-12-6-19-4-3-13(12)14/h5,7,9,19,21H,3-4,6,8H2,1-2H3,(H,22,25)
• InChIKey: KKHVDLASXJCUOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.89647
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5514586
• LogD (pH = 7.4): -2.0192587
• Log P: -0.52267855
• 摩尔折射率: 97.8164 cm^3
• 极化性: 36.260323 Å^3
• 极化表面积: 100.94 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: 3
• Log P: -1.59
• LOG S: -0.42
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 3