4-propyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine

• ChemBase编号: 481418
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N4O/c1-2-5-16-15(10-20-12-21-16)19(24)23-9-8-14-13-6-3-4-7-17(13)22-18(14)11-23/h3-4,6-7,10,12,22H,2,5,8-9,11H2,1H3
• InChIKey: URRRDTJTWJMYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine
• IUPAC传统名: 4-propyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidine
• 别名: 2-[(4-propylpyrimidin-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4073114
• LogD (pH = 7.4): 2.4073272
• Log P: 2.4073274
• 摩尔折射率: 94.2997 cm^3
• 极化性: 36.417274 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3