5-benzyl-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-methylpyrimidine

• ChemBase编号: 516149
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-16-12-17(2)26-22(16)24(29)28-11-7-10-20(15-28)23-21(14-25-18(3)27-23)13-19-8-5-4-6-9-19/h4-6,8-9,12,14,20,26H,7,10-11,13,15H2,1-3H3
• InChIKey: NPSZTNBAVZCKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• IUPAC传统名: 5-benzyl-4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• 别名: 5-benzyl-4-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.077203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0011997
• LogD (pH = 7.4): 4.0013347
• Log P: 4.001336
• 摩尔折射率: 117.0166 cm^3
• 极化性: 43.80833 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4