(2S)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 465338
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(c(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cn1)C)N(C)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H21N5O3/c1-10-13(9-19-17(20-10)22(2)3)16(25)21-14(15(18)24)8-11-4-6-12(23)7-5-11/h4-7,9,14,23H,8H2,1-3H3,(H2,18,24)(H,21,25)/t14-/m0/s1
• InChIKey: JSMZSVTWQKUIJU-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503946
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6337892
• LogD (pH = 7.4): 0.63142014
• Log P: 0.63481784
• 摩尔折射率: 94.6641 cm^3
• 极化性: 34.939404 Å^3
• 极化表面积: 121.44 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: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.24
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 6