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

• ChemBase编号: 664407
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)21-23-15-19(16-24-21)22(27)26(20-10-12-25(3)13-11-20)14-9-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3
• InChIKey: FMVMALPQQDISOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21271437
• LogD (pH = 7.4): 2.001646
• Log P: 3.0235043
• 摩尔折射率: 110.2386 cm^3
• 极化性: 41.952145 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: 1.96
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6