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

• ChemBase编号: 386273
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(nc2c(c1NCc1nn3c(c1)CNCC3)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2nn3c(c2)CNCC3)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H25N7/c1-23(2)17-20-15-6-4-3-5-14(15)16(21-17)19-10-12-9-13-11-18-7-8-24(13)22-12/h9,18H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: RIZQULLUQRETPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-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): -1.8845044
• LogD (pH = 7.4): 1.101155
• Log P: 1.7706013
• 摩尔折射率: 108.8129 cm^3
• 极化性: 35.46217 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: 2.26
• LOG S: -2.51
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4