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

• ChemBase编号: 409786
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CC1NC(=O)c3c1cccc3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-23(2)19-21-15-10-24(8-7-13(15)18(27)22-19)16(25)9-14-11-5-3-4-6-12(11)17(26)20-14/h3-6,14H,7-10H2,1-2H3,(H,20,26)(H,21,22,27)
• InChIKey: VBABNFCDSQKAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 2-(dimethylamino)-7-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46121198
• LogD (pH = 7.4): -0.44593754
• Log P: -0.43615782
• 摩尔折射率: 100.6023 cm^3
• 极化性: 37.161465 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.29
• LOG S: -2.94
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3