(2S)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 730336
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(c(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)cn1)C)N(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H21N5O3/c1-11-14(10-21-19(22-11)24(2)3)17(25)23-16(18(26)27)8-12-9-20-15-7-5-4-6-13(12)15/h4-7,9-10,16,20H,8H2,1-3H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: PPEZSSICDTWEJX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(1H-indol-3-yl)propanoic acid
• 别名: N-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-L-tryptophan

理论计算性质

JChem

• Acid pKa: 3.5699317
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26429826
• LogD (pH = 7.4): -1.5638012
• Log P: 1.421779
• 摩尔折射率: 101.9475 cm^3
• 极化性: 38.79835 Å^3
• 极化表面积: 111.21 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: 2.12
• LOG S: -3.69
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6