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

• ChemBase编号: 460548
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H20N6O3/c1-10-18-13-9-23(16(25)12-8-14(24)21-17(26)20-12)7-4-11(13)15(19-10)22-5-2-3-6-22/h8H,2-7,9H2,1H3,(H2,20,21,24,26)
• InChIKey: KVIUXCQNWJOHTE-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 8.813111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16710505
• LogD (pH = 7.4): 0.32418048
• Log P: 0.34322417
• 摩尔折射率: 95.862 cm^3
• 极化性: 34.838867 Å^3
• 极化表面积: 107.53 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: 2
• Log P: -0.93
• LOG S: -2.31
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2