2-tert-butyl-4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 461709
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C(C)(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,3)17-19-12-14(15(23)20-17)16(24)22(10-11-25-5)13-6-8-21(4)9-7-13/h12-13H,6-11H2,1-5H3,(H,19,20,23)
• InChIKey: DTLSJRJVPSFPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.4911655
• Log P: 2.4911366
• 摩尔折射率: 98.7099 cm^3
• 极化性: 37.358574 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.908732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29617888

Provided by Chembridge

• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1