4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 751887
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1c(N2CCC(Cn3nnc(c3)C3CCCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H27N7/c1-13-10-17(21-18(19)20-13)24-8-6-14(7-9-24)11-25-12-16(22-23-25)15-4-2-3-5-15/h10,12,14-15H,2-9,11H2,1H3,(H2,19,20,21)
• InChIKey: NSFSJQOQNKYXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.02277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0085367
• LogD (pH = 7.4): 2.1429422
• Log P: 2.8512383
• 摩尔折射率: 111.4944 cm^3
• 极化性: 36.754585 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.14
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4