N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 566527
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2c(C)c(C)nc3c2cc(C)cc3)nc(c1)O
• InChI: InChI=1S/C19H21N5O2/c1-10-4-5-14-13(8-10)18(11(2)12(3)22-14)19(26)21-7-6-16-23-15(20)9-17(25)24-16/h4-5,8-9H,6-7H2,1-3H3,(H,21,26)(H3,20,23,24,25)
• InChIKey: ORIOGSHSLCZPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.071993
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9765139
• LogD (pH = 7.4): 2.9899473
• Log P: 2.9901304
• 摩尔折射率: 101.4236 cm^3
• 极化性: 38.296078 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 4