N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 763488
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1c(nc2c(c1NCc1nn3c(c1)CNCCC3)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cc3n(n2)CCCNC3)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H27N7/c1-24(2)18-21-16-7-4-3-6-15(16)17(22-18)20-11-13-10-14-12-19-8-5-9-25(14)23-13/h10,19H,3-9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: ZHVFTLYNUZEBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.479616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6151552
• LogD (pH = 7.4): 0.33063364
• Log P: 1.8305609
• 摩尔折射率: 113.6783 cm^3
• 极化性: 37.301617 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.94
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4