5-ethyl-4-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}pyrimidin-2-amine

• ChemBase编号: 697093
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c1(nc(ncc1CC)N)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CCc1cnc(nc1N1CCN(C2(C1)CCNCC2)C)N
• InChI: InChI=1S/C15H26N6/c1-3-12-10-18-14(16)19-13(12)21-9-8-20(2)15(11-21)4-6-17-7-5-15/h10,17H,3-9,11H2,1-2H3,(H2,16,18,19)
• InChIKey: BHQPHOWXPWPDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-(1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.558601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2454705
• LogD (pH = 7.4): -1.8955734
• Log P: 0.9747335
• 摩尔折射率: 87.8491 cm^3
• 极化性: 32.58794 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -0.72
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2