4-methyl-2-(propan-2-yl)-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 749498
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H20N4O/c1-11(2)16-19-8-15(12(3)20-16)17(22)21-9-14(10-21)13-4-6-18-7-5-13/h4-8,11,14H,9-10H2,1-3H3
• InChIKey: ICMZPXCMDFLISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyrimidine
• 别名: 2-isopropyl-4-methyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3789794
• LogD (pH = 7.4): 1.4926459
• Log P: 1.4943612
• 摩尔折射率: 85.2623 cm^3
• 极化性: 32.076427 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.44
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3