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

• ChemBase编号: 407043
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(ncnc1CN(C(=O)CC1C(=O)Nc3c1c(cc(c3)C)C)CC2)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-7-13(2)19-15(21(28)24-16(19)8-12)9-18(27)26-6-5-14-17(10-26)22-11-23-20(14)25(3)4/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,24,28)
• InChIKey: HMGFFCKVXDHUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.828436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0105827
• LogD (pH = 7.4): 2.0311697
• Log P: 2.0314403
• 摩尔折射率: 110.9302 cm^3
• 极化性: 40.321205 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: 1.88
• LOG S: -3.57
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3