1-(morpholin-4-yl)-3-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 605146
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(ncc(CN2CC(CCC(=O)N3CCOCC3)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-16(2)23-20-21-12-18(13-22-20)15-24-7-3-4-17(14-24)5-6-19(26)25-8-10-27-11-9-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: RBGRBMUYBDNZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: N-isopropyl-5-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.334358
• LogD (pH = 7.4): 0.4285598
• Log P: 1.1222229
• 摩尔折射率: 108.7433 cm^3
• 极化性: 41.115612 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7