5-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 538012
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)C)nccc3)C1)C(C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c(n[nH]3)C(C)C)c2c(n1)nccc2
• InChI: InChI=1S/C17H20N6/c1-10(2)15-13-9-23(8-6-14(13)21-22-15)17-12-5-4-7-18-16(12)19-11(3)20-17/h4-5,7,10H,6,8-9H2,1-3H3,(H,21,22)
• InChIKey: NNILNAPLXRQKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-isopropyl-5-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 4-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.72465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0495293
• LogD (pH = 7.4): 3.0508249
• Log P: 3.0508416
• 摩尔折射率: 92.9733 cm^3
• 极化性: 33.943092 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.17
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2