N-[(5-methylpyrazin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 762968
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: n1c(N2CCC(NCc3ncc(nc3)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H22N6S/c1-12-9-19-14(10-18-12)11-20-13-4-7-22(8-5-13)15-3-6-17-16(21-15)23-2/h3,6,9-10,13,20H,4-5,7-8,11H2,1-2H3
• InChIKey: LDSIGJRPMQRTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7222961
• LogD (pH = 7.4): 0.3088361
• Log P: 1.2049686
• 摩尔折射率: 94.6938 cm^3
• 极化性: 36.003075 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.55
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5