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

• ChemBase编号: 678362
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1ccncc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)c1ccncc1
• InChI: InChI=1S/C20H20N6O/c1-25(2)19-16-7-12-26(20(27)15-5-10-22-11-6-15)13-17(16)23-18(24-19)14-3-8-21-9-4-14/h3-6,8-11H,7,12-13H2,1-2H3
• InChIKey: MOPMWORINBRPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridin-4-yl)-7-(pyridine-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-(pyridin-4-yl)-7-(pyridine-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-isonicotinoyl-N,N-dimethyl-2-(4-pyridinyl)-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): 1.894435
• LogD (pH = 7.4): 1.9245971
• Log P: 1.9249924
• 摩尔折射率: 114.8335 cm^3
• 极化性: 39.054928 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: 0.01
• LOG S: -3.15
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3