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

• ChemBase编号: 781078
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)CC(C1)c1ccncc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CC(C1)c1ccncc1)c1cccnc1
• InChI: InChI=1S/C19H17N5O/c1-13-17(10-22-18(23-13)15-3-2-6-21-9-15)19(25)24-11-16(12-24)14-4-7-20-8-5-14/h2-10,16H,11-12H2,1H3
• InChIKey: DGWLLWBKLBEHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7947237
• LogD (pH = 7.4): 0.91648245
• Log P: 0.9183022
• 摩尔折射率: 104.6907 cm^3
• 极化性: 36.009346 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.58
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3