N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 832760
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-20-19-21-13-17(14-22-19)18(24)23-11-9-16(10-12-23)8-7-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3,(H,20,21,22)
• InChIKey: XDAUWVHIBCAHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-methyl-5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.8190365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6595247
• LogD (pH = 7.4): 2.6596174
• Log P: 2.6596186
• 摩尔折射率: 97.7215 cm^3
• 极化性: 36.034782 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5