2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole

• ChemBase编号: 715687
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-11-14-3-1-2-4-16(14)23-17)25-6-5-15-18(12-25)21-13-22-19(15)24-7-9-27-10-8-24/h1-4,11,13,23H,5-10,12H2
• InChIKey: UDZNFWOYOJFQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• IUPAC传统名: 2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-indole
• 别名: 7-(1H-indol-2-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.319885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6795055
• LogD (pH = 7.4): 1.6961049
• Log P: 1.6963254
• 摩尔折射率: 103.7747 cm^3
• 极化性: 39.428455 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: -0.73
• LOG S: -2.54
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2