2-(butylsulfanyl)-N4-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 463416
• 分子式: C13H22FN5S
• 平均质量: 299.4106832
• 单一同位素质量: 299.15799495
• SMILES: n1c(nc(cc1NC[C@H]1NC[C@H](C1)F)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NC[C@H]2NC[C@H](C2)F)cc(n1)N
• InChI: InChI=1S/C13H22FN5S/c1-2-3-4-20-13-18-11(15)6-12(19-13)17-8-10-5-9(14)7-16-10/h6,9-10,16H,2-5,7-8H2,1H3,(H3,15,17,18,19)/t9-,10-/m0/s1
• InChIKey: SVIIGQLITVNSAR-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.710463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3459525
• LogD (pH = 7.4): 0.52819645
• Log P: 2.254182
• 摩尔折射率: 84.4326 cm^3
• 极化性: 30.970411 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -2.19
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7