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

• ChemBase编号: 313892
• 分子式: C17H27N9O
• 平均质量: 373.45598
• 单一同位素质量: 373.23385653
• SMILES: n1c(nc(cc1N1CCC(NCc2nnn[nH]2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCc1nnn[nH]1
• InChI: InChI=1S/C17H27N9O/c1-2-13-11-16(20-17(19-13)26-7-9-27-10-8-26)25-5-3-14(4-6-25)18-12-15-21-23-24-22-15/h11,14,18H,2-10,12H2,1H3,(H,21,22,23,24)
• InChIKey: KKHVVFCFSNIFDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.45437223
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.5426924
• LogD (pH = 7.4): -1.2056767
• Log P: -0.97674227
• 摩尔折射率: 106.4885 cm^3
• 极化性: 38.30863 Å^3
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.53
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 6