2-cyclohexyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyrimidine

• ChemBase编号: 419407
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: c1(ncc(CN2CC=C(CC2)C)cn1)C1CCCCC1
• Canonical SMILES: CC1=CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H25N3/c1-14-7-9-20(10-8-14)13-15-11-18-17(19-12-15)16-5-3-2-4-6-16/h7,11-12,16H,2-6,8-10,13H2,1H3
• InChIKey: JPXRHLUANKHGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidine
• 别名: 2-cyclohexyl-5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2099646
• LogD (pH = 7.4): 2.9025636
• Log P: 3.3401196
• 摩尔折射率: 84.4782 cm^3
• 极化性: 32.245926 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.68
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3