2-ethyl-5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidine

• ChemBase编号: 610370
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cnc(nc1)CC)C2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-3-18-20-9-12(10-21-18)19(24)23-7-6-17-15(11-23)14-8-13(25-2)4-5-16(14)22-17/h4-5,8-10,22H,3,6-7,11H2,1-2H3
• InChIKey: JMOQLQTZKJBVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrimidine
• 别名: 2-[(2-ethylpyrimidin-5-yl)carbonyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8077532
• LogD (pH = 7.4): 1.8077651
• Log P: 1.8077654
• 摩尔折射率: 96.3052 cm^3
• 极化性: 37.08267 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3