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

• ChemBase编号: 863252
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1nccnc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cnccn1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-25(2)19-15-8-11-26(20(27)16-12-21-9-10-22-16)13-17(15)23-18(24-19)14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3
• InChIKey: NYIVLKDANMRTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2776406
• LogD (pH = 7.4): 2.311654
• Log P: 2.3121057
• 摩尔折射率: 114.4615 cm^3
• 极化性: 39.063286 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3