N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 751741
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc2c1CCNC2)c1cnccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-13-9-15(3)27(26-13)12-14(2)23-20-17-6-8-22-11-18(17)24-19(25-20)16-5-4-7-21-10-16/h4-5,7,9-10,14,22H,6,8,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: CWHBHVCJGAIRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.913387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5915372
• LogD (pH = 7.4): 1.1748476
• Log P: 1.9675076
• 摩尔折射率: 129.6716 cm^3
• 极化性: 40.667847 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.71
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5