3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide

• ChemBase编号: 717555
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(nc(cc1NCc1cc(C(=O)NC)ccc1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2cccc(c2)C(=O)NC)cc(n1)N
• InChI: InChI=1S/C17H23N5OS/c1-3-4-8-24-17-21-14(18)10-15(22-17)20-11-12-6-5-7-13(9-12)16(23)19-2/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,23)(H3,18,20,21,22)
• InChIKey: BZTPYSHNMYJYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide
• IUPAC传统名: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide
• 别名: 3-({[6-amino-2-(butylthio)pyrimidin-4-yl]amino}methyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.806386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.455751
• LogD (pH = 7.4): 2.779939
• Log P: 3.2084165
• 摩尔折射率: 103.4589 cm^3
• 极化性: 37.35972 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8