2-(dimethylamino)-7-(1-methyl-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 456633
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-22(2)19-20-14-11-24(9-8-13(14)17(25)21-19)18(26)16-10-12-6-4-5-7-15(12)23(16)3/h4-7,10H,8-9,11H2,1-3H3,(H,20,21,25)
• InChIKey: GKRGJWRSIQIUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(1-methyl-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(1-methylindole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8327902
• LogD (pH = 7.4): 0.8536878
• Log P: 0.86355746
• 摩尔折射率: 100.7353 cm^3
• 极化性: 38.07653 Å^3
• 极化表面积: 69.94 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: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2