N-cyclohexyl-N-methyl-3-[({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 580527
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(ncc(c1)CNCc1c(N(C2CCCCC2)C)nccc1)C(C)C
• Canonical SMILES: CN(c1ncccc1CNCc1cnn(c1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C20H31N5/c1-16(2)25-15-17(13-23-25)12-21-14-18-8-7-11-22-20(18)24(3)19-9-5-4-6-10-19/h7-8,11,13,15-16,19,21H,4-6,9-10,12,14H2,1-3H3
• InChIKey: GUZYESZZAOHRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-[({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-({[(1-isopropylpyrazol-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-({[(1-isopropyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.35899
• LogD (pH = 7.4): 3.1255085
• Log P: 3.7414103
• 摩尔折射率: 115.5888 cm^3
• 极化性: 39.79044 Å^3
• 极化表面积: 45.98 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: 2.87
• LOG S: -4.7
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6