4-[1-(2-methylbutyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 484223
• 分子式: C26H32N4
• 平均质量: 400.55908
• 单一同位素质量: 400.26269704
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(CC(CC)C)CCC1
• Canonical SMILES: CCC(CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C26H32N4/c1-4-19(2)17-30-15-7-9-22(18-30)25-24(23-10-6-5-8-20(23)3)16-28-26(29-25)21-11-13-27-14-12-21/h5-6,8,10-14,16,19,22H,4,7,9,15,17-18H2,1-3H3
• InChIKey: JADHVJMOVYSPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylbutyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methylbutyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-methylbutyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1503344
• LogD (pH = 7.4): 3.1883872
• Log P: 5.736042
• 摩尔折射率: 134.6629 cm^3
• 极化性: 49.909256 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.31
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5