N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine

• ChemBase编号: 653453
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C23H32N4O/c1-15(2)11-21-13-22(25-18(5)24-21)23(28)27-10-6-7-20(14-27)26-19-9-8-16(3)17(4)12-19/h8-9,12-13,15,20,26H,6-7,10-11,14H2,1-5H3
• InChIKey: UZSOOINBLXKFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4052935
• LogD (pH = 7.4): 4.553038
• Log P: 4.555288
• 摩尔折射率: 115.7909 cm^3
• 极化性: 43.1752 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: 4.35
• LOG S: -6.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4