4-methyl-2-phenyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 400604
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1c(N2CC(N3CCCCC3)C2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H24N4/c1-15-12-18(21-19(20-15)16-8-4-2-5-9-16)23-13-17(14-23)22-10-6-3-7-11-22/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3
• InChIKey: WKYSGSQOQSNQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-phenyl-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-methyl-2-phenyl-6-(3-piperidin-1-ylazetidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98076236
• LogD (pH = 7.4): 3.2897685
• Log P: 4.1109343
• 摩尔折射率: 105.3293 cm^3
• 极化性: 36.546547 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.2
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3