6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 669185
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CC(C1)Oc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-5-4-6-14(7-11)24-15-9-21(10-15)17(23)13(3)25-18-19-12(2)8-16(22)20-18/h4-8,13,15H,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: RZLZDUWCDREMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({1-[3-(3-methylphenoxy)azetidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({1-methyl-2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}thio)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4882
• LogD (pH = 7.4): 2.469498
• Log P: 2.4884458
• 摩尔折射率: 98.7244 cm^3
• 极化性: 37.581966 Å^3
• 极化表面积: 71.0 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: 2.6
• LOG S: -4.04
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5