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

• ChemBase编号: 331779
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nc(nc1CN(C(=O)CC1C(=O)Nc3c1cc(cc3)C)CC2)C)N(C)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCc3c(C1)nc(nc3N(C)C)C)cc(cc2)C
• InChI: InChI=1S/C21H25N5O2/c1-12-5-6-17-15(9-12)16(21(28)24-17)10-19(27)26-8-7-14-18(11-26)22-13(2)23-20(14)25(3)4/h5-6,9,16H,7-8,10-11H2,1-4H3,(H,24,28)
• InChIKey: MCAFHPGIHIGLKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.863593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1357002
• LogD (pH = 7.4): 2.3272276
• Log P: 2.3303132
• 摩尔折射率: 110.5134 cm^3
• 极化性: 40.321293 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: 1.7
• LOG S: -3.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3