6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine

• ChemBase编号: 600177
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cc(ncn1)N
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)c1ncnc(c1)N)c1ccccc1
• InChI: InChI=1S/C20H27N5/c1-24-13-17(16-5-3-2-4-6-16)12-20(14-24)7-9-25(10-8-20)19-11-18(21)22-15-23-19/h2-6,11,15,17H,7-10,12-14H2,1H3,(H2,21,22,23)
• InChIKey: TYNOIZQBDCTZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• 别名: 6-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.036398
• LogD (pH = 7.4): 0.50220615
• Log P: 2.8529887
• 摩尔折射率: 104.5815 cm^3
• 极化性: 38.819435 Å^3
• 极化表面积: 58.28 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: 3.03
• LOG S: -3.24
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2