4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 598710
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CC(C1)Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11(2)6-13-8-16(22-18(20)21-13)17(24)23-9-15(10-23)25-14-5-3-4-12(19)7-14/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H2,20,21,22)
• InChIKey: XYPZQJNCYHIMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-{[3-(3-chlorophenoxy)azetidin-1-yl]carbonyl}-6-isobutylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.143454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.282699
• LogD (pH = 7.4): 3.2832613
• Log P: 3.2832685
• 摩尔折射率: 97.2947 cm^3
• 极化性: 36.777878 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5