2-(benzylsulfanyl)-N4-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 642601
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1c(nc(cc1NCc1ncccc1)N)SCc1ccccc1
• Canonical SMILES: Nc1cc(NCc2ccccn2)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C17H17N5S/c18-15-10-16(20-11-14-8-4-5-9-19-14)22-17(21-15)23-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H3,18,20,21,22)
• InChIKey: CLBJZDSMTXBQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-N4-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: 2-(benzylsulfanyl)-N4-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
• 别名: 2-(benzylthio)-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 17.748644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6739105
• LogD (pH = 7.4): 3.0146878
• Log P: 3.3984735
• 摩尔折射率: 97.5437 cm^3
• 极化性: 35.858864 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.56
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6