5-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 524771
• 分子式: C14H23N5S
• 平均质量: 293.43092
• 单一同位素质量: 293.16741676
• SMILES: n1c(N2CCC(N3CCSCC3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C14H23N5S/c1-11-10-16-14(17-13(11)15)19-4-2-12(3-5-19)18-6-8-20-9-7-18/h10,12H,2-9H2,1H3,(H2,15,16,17)
• InChIKey: KKAMWGRJUFLGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 5-methyl-2-[4-(4-thiomorpholinyl)-1-piperidinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.405459
• LogD (pH = 7.4): 0.2598059
• Log P: 1.5034832
• 摩尔折射率: 87.9632 cm^3
• 极化性: 32.28357 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.79
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2