3-{2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 315664
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N5O4/c22-13-6-17-16(25)21(13)8-14(23)20-4-3-10-11(7-20)18-12(19-15(10)24)5-9-1-2-9/h9H,1-8H2,(H,17,25)(H,18,19,24)
• InChIKey: RWVYEOHTFFSNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.186577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0531635
• LogD (pH = 7.4): -2.0593157
• Log P: -2.0530803
• 摩尔折射率: 86.694 cm^3
• 极化性: 32.77013 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.4
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 4