5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(4-tert-butylphenoxymethyl)pyrimidin-4-ol

• ChemBase编号: 557579
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(CC2)CN)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21(2,3)15-4-6-16(7-5-15)28-13-18-23-11-17(19(26)24-18)20(27)25-9-8-14(10-22)12-25/h4-7,11,14H,8-10,12-13,22H2,1-3H3,(H,23,24,26)
• InChIKey: WLVJTUNSPXZZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(4-tert-butylphenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-(4-tert-butylphenoxymethyl)pyrimidin-4-ol
• 别名: 5-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}-2-[(4-tert-butylphenoxy)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.632508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0097624
• LogD (pH = 7.4): 0.8633861
• Log P: 2.8833504
• 摩尔折射率: 108.6409 cm^3
• 极化性: 41.392273 Å^3
• 极化表面积: 101.57 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6