2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide

• ChemBase编号: 389914
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)nc(nc(c1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc(C)nc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-14-21(24-18(2)23-17)22(27)26(13-11-19-8-5-4-6-9-19)16-20-10-7-12-25(3)15-20/h4-6,8-9,14,20H,7,10-13,15-16H2,1-3H3
• InChIKey: FHCIVHJFYRANBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19729982
• LogD (pH = 7.4): 1.5402175
• Log P: 2.8993158
• 摩尔折射率: 109.9759 cm^3
• 极化性: 41.878048 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6