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

• ChemBase编号: 436889
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c2CN(c3nc(nc4c3CCCC4)N(C)C)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C)C
• InChI: InChI=1S/C21H27N7O/c1-12-18(13(2)29-26-12)19-15-11-28(10-9-17(15)24-25-19)20-14-7-5-6-8-16(14)22-21(23-20)27(3)4/h5-11H2,1-4H3,(H,24,25)
• InChIKey: TYAPHZCXHIRZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[3-(dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethylisoxazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 13.520828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8572493
• LogD (pH = 7.4): 3.1529603
• Log P: 3.3536348
• 摩尔折射率: 116.4423 cm^3
• 极化性: 42.56646 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.84
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 3