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

• ChemBase编号: 731395
• 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(ncn3)N(C)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H22N6O/c1-13-5-4-6-14(9-13)18-16(10-23-24-18)20(27)26-8-7-15-17(11-26)21-12-22-19(15)25(2)3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,24)
• InChIKey: TYGTUHMORIZVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-{[3-(3-methylphenyl)-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: 10.775078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7258723
• LogD (pH = 7.4): 2.746293
• Log P: 2.746744
• 摩尔折射率: 107.229 cm^3
• 极化性: 40.10092 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: 1.27
• LOG S: -2.93
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3