2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 515491
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C16H24N4O/c1-11-6-4-5-7-20(11)14-9-19(10-14)16(21)15-8-17-13(3)18-12(15)2/h8,11,14H,4-7,9-10H2,1-3H3
• InChIKey: LGCBIBIEXXNXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0637339
• LogD (pH = 7.4): 0.6394587
• Log P: 1.0981563
• 摩尔折射率: 83.0911 cm^3
• 极化性: 31.549366 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4