2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 684283
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: n1c(nc(cc1NCC1CN(CC1)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2CCN(C2)C)cc(n1)N
• InChI: InChI=1S/C14H25N5S/c1-3-4-7-20-14-17-12(15)8-13(18-14)16-9-11-5-6-19(2)10-11/h8,11H,3-7,9-10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: YOSXWQVEJVLNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 极化性: 33.099224 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.397402
• LogD (pH = 7.4): 0.45270017
• Log P: 2.494022
• 摩尔折射率: 90.4405 cm^3

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.68