N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 380526
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1c(N2CCC(N(Cc3nnc(o3)C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C15H22N6OS/c1-11-18-19-14(22-11)10-20(2)12-5-8-21(9-6-12)13-4-7-16-15(17-13)23-3/h4,7,12H,5-6,8-10H2,1-3H3
• InChIKey: ZZAFBSZKUKWRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 极化性: 34.771187 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1800231
• LogD (pH = 7.4): 0.70048136
• Log P: 0.9881902
• 摩尔折射率: 94.9263 cm^3

Provided by Chembridge

• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.82