N-(pyridin-3-ylmethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase编号: 221077
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCc1cnccc1)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-19(22-11-14-4-3-8-21-10-14)12-23-20(27)25-9-7-16-15-5-1-2-6-17(15)24-18(16)13-25/h1-6,8,10,24H,7,9,11-13H2,(H,22,26)(H,23,27)
• InChIKey: MRPBKNXVSXWLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

登记号

• PubChem SID: 164276987
• PubChem CID: 42507198

理论计算性质

• Acid pKa: 14.505157
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.41929805
• LogD (pH = 7.4): 0.49082276
• Log P: 0.49183652
• 摩尔折射率: 101.9781 cm^3
• 极化性: 39.93014 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds