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

• ChemBase编号: 435202
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cc(ncn1)N
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncnc(c1)N)c1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-25-14-18(17-6-4-3-5-7-17)13-21(15-25)8-10-26(11-9-21)20-12-19(22)23-16-24-20/h3-7,12,16,18H,2,8-11,13-15H2,1H3,(H2,22,23,24)
• InChIKey: JNEZDOFNVHWTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-4-amine
• 别名: 6-(2-ethyl-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): -1.7223011
• LogD (pH = 7.4): 0.628106
• Log P: 3.2097967
• 摩尔折射率: 109.3301 cm^3
• 极化性: 40.663807 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: 3.56
• LOG S: -3.79
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3