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

• ChemBase编号: 536042
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1c(N2CC3(CN(CCc4ccccc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-17-14-19(24-20(22)23-17)26-13-10-21(16-26)9-5-11-25(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H2,22,23,24)
• InChIKey: HUNKIIULGISTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[7-(2-phenylethyl)-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): -1.8285371
• LogD (pH = 7.4): 0.7640137
• Log P: 3.2943838
• 摩尔折射率: 108.8515 cm^3
• 极化性: 40.589638 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.66
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4