N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 724095
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(N2CCC(NCc3n[nH]c4c3CCCCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H30N6/c1-14-12-15(2)23-20(22-14)26-10-8-16(9-11-26)21-13-19-17-6-4-3-5-7-18(17)24-25-19/h12,16,21H,3-11,13H2,1-2H3,(H,24,25)
• InChIKey: XRSWSXBRKDEQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.42374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38769203
• LogD (pH = 7.4): 1.4099073
• Log P: 2.5141094
• 摩尔折射率: 106.3288 cm^3
• 极化性: 39.77312 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4