2-methyl-5-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 660124
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H22N6O3/c1-12-19-9-13(18(26)22-12)8-16(25)24-3-2-14-15(10-24)20-11-21-17(14)23-4-6-27-7-5-23/h9,11H,2-8,10H2,1H3,(H,19,22,26)
• InChIKey: CQSKRTCOLMPEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.235149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9593855
• LogD (pH = 7.4): -0.94826794
• Log P: -0.94247293
• 摩尔折射率: 99.4697 cm^3
• 极化性: 36.940655 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -2.02
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3