1,3-dimethyl-6-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 748428
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCc3c(C2)ncnc3N2CCOCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N6O4/c1-21-14(9-15(25)22(2)18(21)27)17(26)24-4-3-12-13(10-24)19-11-20-16(12)23-5-7-28-8-6-23/h9,11H,3-8,10H2,1-2H3
• InChIKey: JOWKYLOWAGMIEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.750399
• LogD (pH = 7.4): -0.7337947
• Log P: -0.73357874
• 摩尔折射率: 102.5645 cm^3
• 极化性: 37.47777 Å^3
• 极化表面积: 99.18 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: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.8
• 极化表面积: 102.56 Å^2
• 可自由旋转的化学键: 2