N4,N4,N6-trimethyl-N6-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 756954
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1sccc1C
• InChI: InChI=1S/C13H18N4S/c1-10-5-6-18-11(10)8-17(4)13-7-12(16(2)3)14-9-15-13/h5-7,9H,8H2,1-4H3
• InChIKey: GHNHDVGQJHIFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-[(3-methyl-2-thienyl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2505689
• LogD (pH = 7.4): 3.474733
• Log P: 3.605514
• 摩尔折射率: 78.7502 cm^3
• 极化性: 28.178276 Å^3
• 极化表面积: 32.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.99
• 极化表面积: 32.26 Å^2