5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 342909
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-7-5-6-10-25(15)18-13-24(14-18)19(26)16-11-21-20(22-12-16)23-17-8-3-2-4-9-17/h2-4,8-9,11-12,15,18H,5-7,10,13-14H2,1H3,(H,21,22,23)
• InChIKey: SEKKRKHXDICJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.810302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4818671
• LogD (pH = 7.4): 2.180224
• Log P: 2.6402674
• 摩尔折射率: 102.3074 cm^3
• 极化性: 38.748085 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4