3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazole

• ChemBase编号: 762313
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1n[nH]cc1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H20N6O/c1-11-18-14-10-22(16(23)13-4-6-17-20-13)9-5-12(14)15(19-11)21-7-2-3-8-21/h4,6H,2-3,5,7-10H2,1H3,(H,17,20)
• InChIKey: CLNFKUTZHYMSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazole
• 别名: 2-methyl-7-(1H-pyrazol-3-ylcarbonyl)-4-(1-pyrrolidinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.28934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4429599
• LogD (pH = 7.4): 1.6152387
• Log P: 1.6185137
• 摩尔折射率: 89.217 cm^3
• 极化性: 32.145935 Å^3
• 极化表面积: 78.01 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: -1.04
• LOG S: -1.9
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2