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

• ChemBase编号: 865365
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1[nH]ccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-24(2)19-15-10-12-25(20(26)16-9-6-11-21-16)13-17(15)22-18(23-19)14-7-4-3-5-8-14/h3-9,11,21H,10,12-13H2,1-2H3
• InChIKey: AURQEPSGOHVBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.56166 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.750156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2576163
• LogD (pH = 7.4): 3.2916043
• Log P: 3.2920556
• 摩尔折射率: 113.7836 cm^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.32