7-(6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 669724
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H22N4O2/c1-12-5-6-17-16(9-12)13-3-2-4-15(19(13)24-17)21(27)25-8-7-14-18(10-25)22-11-23-20(14)26/h5-6,9,11,15,24H,2-4,7-8,10H2,1H3,(H,22,23,26)
• InChIKey: UMYVRRPGQJXLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8587381
• LogD (pH = 7.4): 1.8546681
• Log P: 1.8588133
• 摩尔折射率: 103.9871 cm^3
• 极化性: 40.025833 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1