6-methyl-3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 649389
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c1-12-2-3-14(17(24)21-12)18(25)23-5-4-13-15(10-23)19-11-20-16(13)22-6-8-26-9-7-22/h2-3,11H,4-10H2,1H3,(H,21,24)
• InChIKey: DSFFEYDOJOHKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-3-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16391163
• LogD (pH = 7.4): -0.14747596
• Log P: -0.14708869
• 摩尔折射率: 99.4352 cm^3
• 极化性: 35.946194 Å^3
• 极化表面积: 87.66 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: -1.6
• LOG S: -1.74
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2