N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 764479
• 分子式: C17H21F3N6
• 平均质量: 366.3840496
• 单一同位素质量: 366.17797936
• SMILES: n12nc(cc1CNCCC2)CNc1nc(C(F)(F)F)c2c(n1)CCCC2
• Canonical SMILES: FC(c1nc(NCc2cc3n(n2)CCCNC3)nc2c1CCCC2)(F)F
• InChI: InChI=1S/C17H21F3N6/c18-17(19,20)15-13-4-1-2-5-14(13)23-16(24-15)22-9-11-8-12-10-21-6-3-7-26(12)25-11/h8,21H,1-7,9-10H2,(H,22,23,24)
• InChIKey: DUNJQXZFPNASFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2098055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49505797
• LogD (pH = 7.4): 1.1346776
• Log P: 2.3917584
• 摩尔折射率: 104.5379 cm^3
• 极化性: 33.61863 Å^3
• 极化表面积: 67.66 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: 1.73
• LOG S: -2.34
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4