2-{[(4-methylphenyl)methyl]sulfanyl}-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 542737
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(N2CC(N3CCOCC3)C2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(cc(n1)N)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25N5OS/c1-14-2-4-15(5-3-14)13-26-19-21-17(20)10-18(22-19)24-11-16(12-24)23-6-8-25-9-7-23/h2-5,10,16H,6-9,11-13H2,1H3,(H2,20,21,22)
• InChIKey: FMWYHTFIZBRMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methylphenyl)methyl]sulfanyl}-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-{[(4-methylphenyl)methyl]sulfanyl}-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-4-amine
• 别名: 2-[(4-methylbenzyl)thio]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8883864
• LogD (pH = 7.4): 3.4079192
• Log P: 3.6472743
• 摩尔折射率: 109.681 cm^3
• 极化性: 40.737537 Å^3
• 极化表面积: 67.51 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: 2.99
• LOG S: -3.45
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5