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

• ChemBase编号: 768127
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CC1NC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-25(2)20-15-7-10-26(18(28)11-14-3-4-17(27)22-14)12-16(15)23-19(24-20)13-5-8-21-9-6-13/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H,22,27)
• InChIKey: RHUVZWUHMCTYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(dimethylamino)-2-(pyridin-4-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-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 5-{2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.737355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8017315
• LogD (pH = 7.4): 0.8291642
• Log P: 0.8295247
• 摩尔折射率: 116.3883 cm^3
• 极化性: 40.27712 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: -1.21
• LOG S: -2.25
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4