1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine

• ChemBase编号: 479091
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCC2(CC2)Cn2nccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H30N6/c1-3-17-13-21-16(2)24-19(17)25-11-5-18(6-12-25)22-14-20(7-8-20)15-26-10-4-9-23-26/h4,9-10,13,18,22H,3,5-8,11-12,14-15H2,1-2H3
• InChIKey: CALOWXOVKBBBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3223819
• LogD (pH = 7.4): -0.15966514
• Log P: 2.686129
• 摩尔折射率: 116.7023 cm^3
• 极化性: 39.851475 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7