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

• ChemBase编号: 786423
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-21-20-22-14-17(15-23-20)19(26)25(18-9-11-24(2)12-10-18)13-8-16-6-4-3-5-7-16/h3-7,14-15,18H,8-13H2,1-2H3,(H,21,22,23)
• InChIKey: BUSOKMLWUWQZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.815533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2692535
• LogD (pH = 7.4): 0.49363488
• Log P: 1.5392325
• 摩尔折射率: 106.5526 cm^3
• 极化性: 39.479305 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.22
• LOG S: -2.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6