4-methyl-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 689206
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)O
• InChI: InChI=1S/C19H22N4O3/c1-13-2-3-17(24)15(10-13)19(25)23-5-4-14-16(11-23)20-12-21-18(14)22-6-8-26-9-7-22/h2-3,10,12,24H,4-9,11H2,1H3
• InChIKey: ZRMJKZKUUMROPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 4-methyl-2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 4-methyl-2-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.525938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5201914
• LogD (pH = 7.4): 2.506083
• Log P: 2.5374184
• 摩尔折射率: 99.8328 cm^3
• 极化性: 36.621555 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.18
• LOG S: -2.67
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2