(2S)-3-(4-hydroxyphenyl)-2-{[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 350934
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(nc1C)c1cccnc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H19N5O3/c1-12-16(11-23-19(24-12)14-3-2-8-22-10-14)20(28)25-17(18(21)27)9-13-4-6-15(26)7-5-13/h2-8,10-11,17,26H,9H2,1H3,(H2,21,27)(H,25,28)/t17-/m0/s1
• InChIKey: MQQPDDABGKEXNJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-{[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-{[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• 别名: N-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9975932
• LogD (pH = 7.4): 1.0024534
• Log P: 1.0059509
• 摩尔折射率: 113.5437 cm^3
• 极化性: 39.464115 Å^3
• 极化表面积: 131.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.17
• 极化表面积: 131.09 Å^2
• 可自由旋转的化学键: 6