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

• ChemBase编号: 639995
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H36N4O2/c1-19-7-4-5-8-23(19)17-29-12-10-22(11-13-29)16-30(18-24-9-6-14-32-24)26(31)25-15-20(2)27-21(3)28-25/h4-5,7-8,15,22,24H,6,9-14,16-18H2,1-3H3
• InChIKey: HJBNFVPNHKMZPC-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-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.022550168
• LogD (pH = 7.4): 1.5856254
• Log P: 3.3962235
• 摩尔折射率: 128.6156 cm^3
• 极化性: 49.124466 Å^3
• 极化表面积: 58.56 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: 3.34
• LOG S: -3.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7