N,N-dimethyl-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 587161
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(N2Cc3c(n[nH]c3CC2)C(C)C)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)c1nc(nc2c1CCCC2)N(C)C)C
• InChI: InChI=1S/C19H28N6/c1-12(2)17-14-11-25(10-9-16(14)22-23-17)18-13-7-5-6-8-15(13)20-19(21-18)24(3)4/h12H,5-11H2,1-4H3,(H,22,23)
• InChIKey: ZEZUBEIEMROPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N,N-dimethyl-5,6,7,8-tetrahydro-2-quinazolinamine

理论计算性质

JChem

• Acid pKa: 14.724653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5023224
• LogD (pH = 7.4): 3.799243
• Log P: 3.9999745
• 摩尔折射率: 104.2878 cm^3
• 极化性: 37.536404 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.26
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3