(2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 212817
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1ccncc1)C)c2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C)NCc1ccncc1
• InChI: InChI=1S/C22H21N5O2/c1-13-20-17(16-5-3-4-6-18(16)27-20)11-19(25-13)22(29)26-14(2)21(28)24-12-15-7-9-23-10-8-15/h3-11,14,27H,12H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1
• InChIKey: LJEQISVTUXQRMT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164268727
• PubChem CID: 16404682

理论计算性质

• Acid pKa: 12.907382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3252665
• LogD (pH = 7.4): 1.4334086
• Log P: 1.4350318
• 摩尔折射率: 109.263 cm^3
• 极化性: 44.031563 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds