(2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide

• ChemBase编号: 319504
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N(Cc1c(cncc1)C)C)N
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C19H22N4O/c1-13-10-21-8-7-14(13)12-23(2)19(24)17(20)9-15-11-22-18-6-4-3-5-16(15)18/h3-8,10-11,17,22H,9,12,20H2,1-2H3/t17-/m0/s1
• InChIKey: RORYQSZMDMDRRQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide
• 别名: (2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7907728
• LogD (pH = 7.4): 1.1738565
• Log P: 1.8370086
• 摩尔折射率: 95.3153 cm^3
• 极化性: 37.964787 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.5
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5