2-[(6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 403376
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: C12(N(CCN(C2)C)C)CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C16H28N6O/c1-20-8-9-21(2)16(12-20)3-6-22(7-4-16)15-11-14(17-5-10-23)18-13-19-15/h11,13,23H,3-10,12H2,1-2H3,(H,17,18,19)
• InChIKey: RQXBKHYIPDWKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585681
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.008528
• LogD (pH = 7.4): -2.1738482
• Log P: -0.07293509
• 摩尔折射率: 95.6548 cm^3
• 极化性: 35.12717 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.06
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4