4-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 527772
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(N2CC3(CN(CC4CC4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C17H27N5/c1-13-9-15(20-16(18)19-13)22-8-6-17(12-22)5-2-7-21(11-17)10-14-3-4-14/h9,14H,2-8,10-12H2,1H3,(H2,18,19,20)
• InChIKey: SZHQQYBEMAEHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.021883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1620824
• LogD (pH = 7.4): -0.81683856
• Log P: 2.0618267
• 摩尔折射率: 91.4259 cm^3
• 极化性: 34.01526 Å^3
• 极化表面积: 58.28 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: 2.35
• LOG S: -2.4
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3