5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine

• ChemBase编号: 517989
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)c2cnc(N(CC(=C)C)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C20H27N5O/c1-16(2)12-23(3)19-7-6-18(11-22-19)20(26)25-9-4-5-17(14-25)13-24-10-8-21-15-24/h6-8,10-11,15,17H,1,4-5,9,12-14H2,2-3H3
• InChIKey: HEUBZNXIHYTIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-methyl-N-(2-methyl-2-propen-1-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5296705
• LogD (pH = 7.4): 2.078347
• Log P: 2.1479242
• 摩尔折射率: 105.0514 cm^3
• 极化性: 39.095905 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6