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

• ChemBase编号: 827988
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(nccc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C21H22N6O2/c1-26(2)19-15-8-12-27(21(28)16-5-4-9-23-20(16)29-3)13-17(15)24-18(25-19)14-6-10-22-11-7-14/h4-7,9-11H,8,12-13H2,1-3H3
• InChIKey: OPRLUIRVDNNJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2-methoxypyridine-3-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2-methoxy-3-pyridinyl)carbonyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3274727
• LogD (pH = 7.4): 2.3549228
• Log P: 2.3552835
• 摩尔折射率: 121.6102 cm^3
• 极化性: 41.58531 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.95
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4