N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 465833
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1cnc(nc1)C(C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)C(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)16-18-11-14(12-19-16)17(22)21(9-10-23-4)15-5-7-20(3)8-6-15/h11-13,15H,5-10H2,1-4H3
• InChIKey: ANLCXBWUQOWTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.01
• 极化表面积: 58.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.906485
• LogD (pH = 7.4): -0.11755284
• Log P: 0.9042978
• 摩尔折射率: 91.9145 cm^3
• 极化性: 34.893246 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6