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

• ChemBase编号: 415064
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nc(nc2c1CCCC2)N)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C15H23N7O/c1-21(9-13-20-17-10-22(13)7-8-23-2)14-11-5-3-4-6-12(11)18-15(16)19-14/h10H,3-9H2,1-2H3,(H2,16,18,19)
• InChIKey: ZUBWGQBFIXXSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.688599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8469493
• LogD (pH = 7.4): 0.47714806
• Log P: 0.8236855
• 摩尔折射率: 92.22 cm^3
• 极化性: 32.684258 Å^3
• 极化表面积: 94.98 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.32
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 6