methyl (3S)-2-(2-ethylpyrimidine-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 618380
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C20H20N4O3/c1-3-18-21-9-12(10-22-18)19(25)24-11-16-14(8-17(24)20(26)27-2)13-6-4-5-7-15(13)23-16/h4-7,9-10,17,23H,3,8,11H2,1-2H3/t17-/m0/s1
• InChIKey: CODFAJHGGXUAKD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-(2-ethylpyrimidine-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-(2-ethylpyrimidine-5-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• 别名: methyl (3S)-2-[(2-ethylpyrimidin-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.357828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9898567
• LogD (pH = 7.4): 1.9898685
• Log P: 1.9898686
• 摩尔折射率: 100.3306 cm^3
• 极化性: 39.016357 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4