N-(4-methoxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-amine

• ChemBase编号: 599199
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)20-22-12-19(15(3)23-20)21(26)25-11-5-6-17(13-25)24-16-7-9-18(27-4)10-8-16/h7-10,12,14,17,24H,5-6,11,13H2,1-4H3
• InChIKey: HSZYJFHPVZXQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• IUPAC传统名: 1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4161727
• LogD (pH = 7.4): 2.773826
• Log P: 2.7809684
• 摩尔折射率: 107.9686 cm^3
• 极化性: 40.318417 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5