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

• ChemBase编号: 729872
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1ccc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H19N5O2/c20-11-14-1-3-15(4-2-14)19(25)24-6-5-16-17(12-24)21-13-22-18(16)23-7-9-26-10-8-23/h1-4,13H,5-10,12H2
• InChIKey: BGRKNFKCHLFTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• IUPAC传统名: 4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• 别名: 4-[(4-morpholin-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): 1.5168378
• LogD (pH = 7.4): 1.5334426
• Log P: 1.5336585
• 摩尔折射率: 98.5323 cm^3
• 极化性: 36.074333 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.79
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2