2-(4-tert-butylphenoxymethyl)-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 477925
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CC(OC)CCC2)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O4/c1-22(2,3)15-7-9-16(10-8-15)29-14-19-23-12-18(20(26)24-19)21(27)25-11-5-6-17(13-25)28-4/h7-10,12,17H,5-6,11,13-14H2,1-4H3,(H,23,24,26)
• InChIKey: UHCWHPPDHJWOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-[(4-tert-butylphenoxy)methyl]-5-[(3-methoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.564849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1945076
• LogD (pH = 7.4): 4.194223
• Log P: 4.1945114
• 摩尔折射率: 111.3956 cm^3
• 极化性: 42.41002 Å^3
• 极化表面积: 84.78 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: 1
• Log P: 2.03
• LOG S: -3.85
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6