N,2-dimethyl-6-(2-methylpropyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 817431
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(c1nc(nc(c1)CC(C)C)C)N(C(c1ncccc1)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N(C(c1ccccn1)C)C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)10-15-11-17(21-14(4)20-15)18(23)22(5)13(3)16-8-6-7-9-19-16/h6-9,11-13H,10H2,1-5H3
• InChIKey: VBLDNTQBACLCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(2-methylpropyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-6-(2-methylpropyl)-N-[1-(pyridin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N,2-dimethyl-N-(1-pyridin-2-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9295642
• LogD (pH = 7.4): 2.9440422
• Log P: 2.94423
• 摩尔折射率: 90.6419 cm^3
• 极化性: 34.64731 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.72
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5