4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 517174
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1(C2CN(c3nc(nc4c3CCCC4)N)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C16H22N6/c1-10-7-11(2)22(20-10)12-8-21(9-12)15-13-5-3-4-6-14(13)18-16(17)19-15/h7,12H,3-6,8-9H2,1-2H3,(H2,17,18,19)
• InChIKey: FYNDTQYEEOYLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.689095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70237184
• LogD (pH = 7.4): 2.0287254
• Log P: 2.3770216
• 摩尔折射率: 99.604 cm^3
• 极化性: 31.94473 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.11
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2