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

• ChemBase编号: 666851
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)CC1NC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-25(2)20-14-8-10-26(18(28)11-13-6-7-17(27)22-13)12-16(14)23-19(24-20)15-5-3-4-9-21-15/h3-5,9,13H,6-8,10-12H2,1-2H3,(H,22,27)
• InChIKey: OIRVIGJBVMFATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 5-{2-[4-(dimethylamino)-2-pyridin-2-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: 13.740355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2152402
• LogD (pH = 7.4): 1.2166201
• Log P: 1.2166378
• 摩尔折射率: 116.0163 cm^3
• 极化性: 40.285313 Å^3
• 极化表面积: 91.32 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: 1
• Log P: -1.03
• LOG S: -2.4
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4