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

• ChemBase编号: 861071
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1n[nH]cc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-14-9-11-25(19(26)15-8-10-20-23-15)12-16(14)21-17(22-18)13-6-4-3-5-7-13/h3-8,10H,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: IJNKAWNYNDOICD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.289336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0522947
• LogD (pH = 7.4): 3.0857728
• Log P: 3.0867798
• 摩尔折射率: 112.4627 cm^3
• 极化性: 37.666847 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: 0.43
• LOG S: -2.11
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3