4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 374821
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)c1nc(N)nc(c1CC=C)C
• InChI: InChI=1S/C15H24N4S/c1-4-6-13-11(2)17-15(16)18-14(13)19-8-5-7-12(9-19)10-20-3/h4,12H,1,5-10H2,2-3H3,(H2,16,17,18)
• InChIKey: JLORMKZPGRLIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 2.721108
• Log P: 3.2906334
• 摩尔折射率: 90.1127 cm^3
• 极化性: 33.08029 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.985703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4919381

Provided by Chembridge

• Log P: 3.08
• LOG S: -4.63
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1