N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 848195
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)nc(nc(c1)C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc(C)nc(n1)C)CC(C)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)15-29(25(30)23-14-19(3)26-20(4)27-23)16-21-10-12-28(13-11-21)17-22-8-6-7-9-24(22)31-5/h6-9,14,18,21H,10-13,15-17H2,1-5H3
• InChIKey: KZSDQGHOESZZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78960335
• LogD (pH = 7.4): 2.5781877
• Log P: 3.6075082
• 摩尔折射率: 125.5271 cm^3
• 极化性: 48.0727 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6