5-(2-methylphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 554111
• 分子式: C27H28N4S
• 平均质量: 440.60302
• 单一同位素质量: 440.20346792
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2sc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C27H28N4S/c1-19-6-3-4-8-24(19)25-16-29-27(21-11-13-28-14-12-21)30-26(25)22-7-5-15-31(17-22)18-23-10-9-20(2)32-23/h3-4,6,8-14,16,22H,5,7,15,17-18H2,1-2H3
• InChIKey: CSHUFAPXFNMMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(2-methylphenyl)-4-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}-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): 2.8723814
• LogD (pH = 7.4): 4.1548862
• Log P: 6.4022512
• 摩尔折射率: 142.8765 cm^3
• 极化性: 52.484924 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.17
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5