2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

• ChemBase编号: 366835
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(C#N)cccc1)CC2)N(C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H20N6O/c1-27(2)21-18-9-12-28(22(29)17-6-4-3-5-16(17)13-23)14-19(18)25-20(26-21)15-7-10-24-11-8-15/h3-8,10-11H,9,12,14H2,1-2H3
• InChIKey: MRGKFZOBFZLCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• 别名: 2-{[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.984621
• LogD (pH = 7.4): 3.012013
• Log P: 3.0123727
• 摩尔折射率: 122.712 cm^3
• 极化性: 41.784542 Å^3
• 极化表面积: 86.01 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: 0.48
• LOG S: -2.68
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 3