1-(5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2-methylphenyl)imidazolidin-2-one

• ChemBase编号: 712559
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CC2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H20N6O3/c1-10-2-3-11(8-14(10)24-7-5-20-18(24)27)16(26)23-6-4-12-13(9-23)21-17(19)22-15(12)25/h2-3,8H,4-7,9H2,1H3,(H,20,27)(H3,19,21,22,25)
• InChIKey: VJPMAMXHEGKUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2-methylphenyl)imidazolidin-2-one
• IUPAC传统名: 1-(5-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2-methylphenyl)imidazolidin-2-one
• 别名: 2-amino-7-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080912
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5978439
• LogD (pH = 7.4): -0.592787
• Log P: -0.58466375
• 摩尔折射率: 99.4298 cm^3
• 极化性: 36.402435 Å^3
• 极化表面积: 120.13 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: 4
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.35
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 2