N-methyl-2-(propan-2-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-4-carboxamide

• ChemBase编号: 589735
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)c1nc(ncc1)C(C)C
• Canonical SMILES: CCC(N(C(=O)c1ccnc(n1)C(C)C)C)c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-5-15(13-7-6-9-18-11-13)21(4)17(22)14-8-10-19-16(20-14)12(2)3/h6-12,15H,5H2,1-4H3
• InChIKey: TUIDJFSXWNTZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(propan-2-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-[1-(pyridin-3-yl)propyl]pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-methyl-N-(1-pyridin-3-ylpropyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.702943
• LogD (pH = 7.4): 2.7711308
• Log P: 2.772091
• 摩尔折射率: 86.4464 cm^3
• 极化性: 32.8827 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: 1.34
• LOG S: -1.22
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5