2,6-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 391808
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H33N5O/c1-20-7-4-5-9-25(20)19-31-13-10-23(11-14-31)17-32(18-24-8-6-12-28-16-24)27(33)26-15-21(2)29-22(3)30-26/h4-9,12,15-16,23H,10-11,13-14,17-19H2,1-3H3
• InChIKey: TUUYBWHQVFTPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12508032
• LogD (pH = 7.4): 1.7599646
• Log P: 3.5715795
• 摩尔折射率: 132.8166 cm^3
• 极化性: 50.49496 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.05
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7