2-(3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid

• ChemBase编号: 754545
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: c1(nc(c(C(=O)NCCC(=O)NCC(=O)O)cn1)C)N(C)C
• Canonical SMILES: O=C(NCC(=O)O)CCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H19N5O4/c1-8-9(6-16-13(17-8)18(2)3)12(22)14-5-4-10(19)15-7-11(20)21/h6H,4-5,7H2,1-3H3,(H,14,22)(H,15,19)(H,20,21)
• InChIKey: VCBSSURVHWXQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid
• IUPAC传统名: (3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}propanamido)acetic acid
• 别名: N-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-beta-alanylglycine

理论计算性质

JChem

• Acid pKa: 3.4633904
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6747053
• LogD (pH = 7.4): -4.8019834
• Log P: -1.8837605
• 摩尔折射率: 79.251 cm^3
• 极化性: 29.071215 Å^3
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.25
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 7