N,N,2-trimethyl-7-(3-phenyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 575757
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13-22-17-12-26(10-9-15(17)19(23-13)25(2)3)20(27)16-11-21-24-18(16)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,21,24)
• InChIKey: ICVFRGGFAUMCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(3-phenyl-1H-pyrazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(3-phenyl-1H-pyrazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.77424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7060938
• LogD (pH = 7.4): 2.8971334
• Log P: 2.9003944
• 摩尔折射率: 106.8122 cm^3
• 极化性: 40.101936 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3