(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 579863
• 分子式: C13H22N4S
• 平均质量: 266.40558
• 单一同位素质量: 266.15651772
• SMILES: c1(ncc(CN2CC(CC2)CN)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(C1)CN
• InChI: InChI=1S/C13H22N4S/c1-2-5-18-13-15-7-12(8-16-13)10-17-4-3-11(6-14)9-17/h7-8,11H,2-6,9-10,14H2,1H3
• InChIKey: PNDZGPNGLNJJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[2-(propylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.064822
• LogD (pH = 7.4): -1.3602055
• Log P: 1.3424544
• 摩尔折射率: 78.7917 cm^3
• 极化性: 30.513477 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.03
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 6