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

• ChemBase编号: 657305
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H22N6O2/c1-25(2)19-15-7-8-26(11-17(15)21-12-22-19)20(27)16-10-23-24-18(16)13-5-4-6-14(9-13)28-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,23,24)
• InChIKey: AKYPILXMQZHMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0547814
• LogD (pH = 7.4): 2.0751002
• Log P: 2.0756512
• 摩尔折射率: 108.651 cm^3
• 极化性: 40.85586 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.45
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4