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

• ChemBase编号: 715634
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(nc(cc1N1CCC(NCc2n[nH]cc2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCc1n[nH]cc1
• InChI: InChI=1S/C19H29N7O/c1-2-15-13-18(23-19(22-15)26-9-11-27-12-10-26)25-7-4-16(5-8-25)20-14-17-3-6-21-24-17/h3,6,13,16,20H,2,4-5,7-12,14H2,1H3,(H,21,24)
• InChIKey: IVYBEFDXKHMROI-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-pyrazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.193507
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.482543
• LogD (pH = 7.4): 0.5398362
• Log P: 1.9063594
• 摩尔折射率: 108.0661 cm^3
• 极化性: 40.004948 Å^3
• 极化表面积: 82.2 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.4
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 6