3-(2-{2-amino-4-oxo-3H,4H,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: 850553
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CC1C(=O)Nc3c1c(cc(c3)C)C)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C19H21N5O3/c1-9-5-10(2)16-12(18(27)21-13(16)6-9)7-15(25)24-4-3-11-14(8-24)22-19(20)23-17(11)26/h5-6,12H,3-4,7-8H2,1-2H3,(H,21,27)(H3,20,22,23,26)
• InChIKey: UVKSGTCUIOKNJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080832
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2051547
• LogD (pH = 7.4): 0.20880668
• Log P: 0.21691026
• 摩尔折射率: 101.9993 cm^3
• 极化性: 37.212788 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 2