N2,N2-dimethyl-N4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 764684
• 分子式: C15H23N7S
• 平均质量: 333.45502
• 单一同位素质量: 333.17356477
• SMILES: n1c(nc2c(c1NCCSc1n(cnn1)C)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCSc2nncn2C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H23N7S/c1-21(2)14-18-12-7-5-4-6-11(12)13(19-14)16-8-9-23-15-20-17-10-22(15)3/h10H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: MIPMYAVTDSLLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64331764
• LogD (pH = 7.4): 1.9664093
• Log P: 2.229228
• 摩尔折射率: 99.2547 cm^3
• 极化性: 35.043194 Å^3
• 极化表面积: 71.76 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: 2.28
• LOG S: -3.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6