N,N,4,5-tetramethyl-6-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 557401
• 分子式: C14H22N8
• 平均质量: 302.37808
• 单一同位素质量: 302.19674274
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)c1nnn[nH]1)N(C)C
• InChI: InChI=1S/C14H22N8/c1-9-10(2)15-14(21(3)4)16-13(9)22-7-5-11(6-8-22)12-17-19-20-18-12/h11H,5-8H2,1-4H3,(H,17,18,19,20)
• InChIKey: VQEHDIVGSXXMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[4-(1H-tetrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.946581
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45080352
• LogD (pH = 7.4): -0.056673523
• Log P: -0.511995
• 摩尔折射率: 89.9692 cm^3
• 极化性: 31.123352 Å^3
• 极化表面积: 86.72 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.75
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 3