2-({2-[(carboxymethyl)amino]pyrimidin-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 695952
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cnc(nc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncc(cn1)CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C17H18N4O4/c22-15(23)8-20-17-18-6-11(7-19-17)9-21-10-13-4-2-1-3-12(13)5-14(21)16(24)25/h1-4,6-7,14H,5,8-10H2,(H,22,23)(H,24,25)(H,18,19,20)
• InChIKey: XNVGLSPRBVXJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(carboxymethyl)amino]pyrimidin-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-({2-[(carboxymethyl)amino]pyrimidin-5-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-({2-[(carboxymethyl)amino]pyrimidin-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 0.5395149
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.900238
• LogD (pH = 7.4): -5.174165
• Log P: -1.8064904
• 摩尔折射率: 91.2415 cm^3
• 极化性: 34.04205 Å^3
• 极化表面积: 115.65 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: 7
• 质子供体: 3
• Log P: 0.69
• LOG S: -4.36
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6