5-methyl-1-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 442879
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N6O4/c1-12-8-24(18(27)21-17(12)26)10-15(25)23-3-2-13-14(9-23)19-11-20-16(13)22-4-6-28-7-5-22/h8,11H,2-7,9-10H2,1H3,(H,21,26,27)
• InChIKey: FJOFZAQOIHVCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.728193
• LogD (pH = 7.4): -0.71263725
• Log P: -0.7113475
• 摩尔折射率: 100.8042 cm^3
• 极化性: 37.47777 Å^3
• 极化表面积: 107.97 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: -1.45
• LOG S: -2.09
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 3