2-(1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 525491
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(nc(cc1N1CCC(n2nnc(c2)C(O)(C)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H29N7O/c1-6-13-11-16(20-17(19-13)23(4)5)24-9-7-14(8-10-24)25-12-15(21-22-25)18(2,3)26/h11-12,14,26H,6-10H2,1-5H3
• InChIKey: COVSCEBUHGKDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.84987044
• LogD (pH = 7.4): 2.16787
• Log P: 2.5434916
• 摩尔折射率: 115.3397 cm^3
• 极化性: 38.18646 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5