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

• ChemBase编号: 602052
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1ccncc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H21N5O/c1-25(2)20-17-10-13-26(21(27)16-8-11-22-12-9-16)14-18(17)23-19(24-20)15-6-4-3-5-7-15/h3-9,11-12H,10,13-14H2,1-2H3
• InChIKey: DKPXTTGOBRQAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1214788
• LogD (pH = 7.4): 3.1582725
• Log P: 3.1587596
• 摩尔折射率: 116.9904 cm^3
• 极化性: 39.952236 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3