5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole

• ChemBase编号: 542289
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(15-1-2-17-14(11-15)3-5-21-17)25-6-4-16-18(12-25)22-13-23-19(16)24-7-9-27-10-8-24/h1-3,5,11,13,21H,4,6-10,12H2
• InChIKey: MMWOLFKKUYMAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• IUPAC传统名: 5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• 别名: 7-(1H-indol-5-ylcarbonyl)-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.913609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7595036
• LogD (pH = 7.4): 1.7761084
• Log P: 1.7763243
• 摩尔折射率: 103.8972 cm^3
• 极化性: 39.42119 Å^3
• 极化表面积: 74.35 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: 1
• Log P: -0.36
• LOG S: -2.85
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2