4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 508459
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H29N5OS/c1-17(2,22-10-12-23-13-11-22)14-20-6-8-21(9-7-20)15-4-5-18-16(19-15)24-3/h4-5H,6-14H2,1-3H3
• InChIKey: FFTYBPOJTXLRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propan-2-yl)morpholine
• 别名: 4-(1,1-dimethyl-2-{4-[2-(methylthio)pyrimidin-4-yl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 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): -0.55841696
• LogD (pH = 7.4): 1.4438394
• Log P: 2.4036553
• 摩尔折射率: 102.37 cm^3
• 极化性: 38.978416 Å^3
• 极化表面积: 44.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.63
• 极化表面积: 44.73 Å^2