N-ethyl-5-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 671601
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C17H20N4O3/c1-3-18-17-19-8-12(9-20-17)16(22)21-10-15(11-21)24-14-6-4-5-13(7-14)23-2/h4-9,15H,3,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: NYYFTSUSYOYNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.318063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2306335
• LogD (pH = 7.4): 1.2307193
• Log P: 1.2307204
• 摩尔折射率: 91.1991 cm^3
• 极化性: 33.813515 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.95
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6