N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 834324
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)CCCC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-22(9-3-6-16-7-4-10-24-16)18(23)15-12-20-17(21-13-15)14-5-2-8-19-11-14/h2,5,8,11-13,16H,3-4,6-7,9-10H2,1H3
• InChIKey: ZODKXPURFUJAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-2-(3-pyridinyl)-N-[3-(tetrahydro-2-furanyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2701429
• LogD (pH = 7.4): 1.2783529
• Log P: 1.2784587
• 摩尔折射率: 102.613 cm^3
• 极化性: 35.454144 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.08
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6