2-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 845320
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c(c(ncn2)N(C)C)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-4-18(26-11-14-7-5-6-8-15(14)20(26)27)21(28)25-10-9-16-17(12-25)22-13-23-19(16)24(2)3/h5-8,13,18H,4,9-12H2,1-3H3
• InChIKey: LEDCEYWRWUFXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}propyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.251866
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8361132
• LogD (pH = 7.4): 1.8567005
• Log P: 1.8569696
• 摩尔折射率: 109.0089 cm^3
• 极化性: 40.269005 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4