N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 830864
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(nnc1CCCCC2)CNc1nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc(NCc2nnc3n2CCCCC3)c2c(n1)CCCC2
• InChI: InChI=1S/C16H23N7/c17-16-19-12-7-4-3-6-11(12)15(20-16)18-10-14-22-21-13-8-2-1-5-9-23(13)14/h1-10H2,(H3,17,18,19,20)
• InChIKey: KFBILAVYNOSLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.34772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23489155
• LogD (pH = 7.4): 1.0775009
• Log P: 1.4746003
• 摩尔折射率: 93.4797 cm^3
• 极化性: 33.004745 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.69
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3