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

• ChemBase编号: 690313
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CC1NC(=O)CC1)CC2)N1CCCC1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-12-19-15-11-23(17(25)10-13-4-5-16(24)21-13)9-6-14(15)18(20-12)22-7-2-3-8-22/h13H,2-11H2,1H3,(H,21,24)
• InChIKey: DPSGABVLFPNSHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41920528
• LogD (pH = 7.4): 0.59230167
• Log P: 0.5950257
• 摩尔折射率: 95.2995 cm^3
• 极化性: 35.64199 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3