4-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine

• ChemBase编号: 427274
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1c(N2CC3(CN(CCCc4ccccc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5/c1-18-15-20(25-21(23)24-18)27-14-11-22(17-27)10-6-13-26(16-22)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,15H,5-6,9-14,16-17H2,1H3,(H2,23,24,25)
• InChIKey: ATOHFBCMSYFOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-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): -1.4511126
• LogD (pH = 7.4): 1.0061927
• Log P: 3.7389524
• 摩尔折射率: 113.4525 cm^3
• 极化性: 42.434883 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.23
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5