2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 433693
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(N2CCC3(N(CCN(C3)C)C)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C17H30N6/c1-5-21(3)15-6-9-18-16(19-15)23-10-7-17(8-11-23)14-20(2)12-13-22(17)4/h6,9H,5,7-8,10-14H2,1-4H3
• InChIKey: INYFYIJJFNORMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9462936
• LogD (pH = 7.4): -0.35198736
• Log P: 1.6935691
• 摩尔折射率: 97.9784 cm^3
• 极化性: 36.349205 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.68
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3