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

• ChemBase编号: 741218
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C20H21N5O2/c21-20-23-17-10-25(8-7-13(17)18(26)24-20)19(27)11-5-6-16-14(9-11)12-3-1-2-4-15(12)22-16/h5-6,9,22H,1-4,7-8,10H2,(H3,21,23,24,26)
• InChIKey: QYJDPOIRRUPUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080916
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3825177
• LogD (pH = 7.4): 1.3885053
• Log P: 1.3966427
• 摩尔折射率: 103.4055 cm^3
• 极化性: 39.105976 Å^3
• 极化表面积: 103.58 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: 3
• Log P: 1.79
• LOG S: -3.38
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 1