2-(3-methylphenyl)-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 610029
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H28N4/c1-16-6-5-8-19(10-16)21-22-11-18(12-23-21)13-24-14-20(15-24)25-9-4-3-7-17(25)2/h5-6,8,10-12,17,20H,3-4,7,9,13-15H2,1-2H3
• InChIKey: XTAYQAUAADWLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(3-methylphenyl)-5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8525747
• LogD (pH = 7.4): 2.5981555
• Log P: 3.9237094
• 摩尔折射率: 113.9984 cm^3
• 极化性: 40.642998 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.12
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4