4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 661472
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Nc1nc(N2CCCOC(C2)Cn2cccn2)c2c(n1)CCCC2
• InChI: InChI=1S/C17H24N6O/c18-17-20-15-6-2-1-5-14(15)16(21-17)22-8-4-10-24-13(11-22)12-23-9-3-7-19-23/h3,7,9,13H,1-2,4-6,8,10-12H2,(H2,18,20,21)
• InChIKey: FVOHGRROXUNHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.690756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38197428
• LogD (pH = 7.4): 1.7047521
• Log P: 2.0590744
• 摩尔折射率: 105.7717 cm^3
• 极化性: 34.649647 Å^3
• 极化表面积: 82.09 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.57
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 3