{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 619491
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(N2CC(CO)(CCC2)CCC)cc(n1)N)N1CCOCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-4-17(13-23)5-3-6-22(12-17)15-11-14(18)19-16(20-15)21-7-9-24-10-8-21/h11,23H,2-10,12-13H2,1H3,(H2,18,19,20)
• InChIKey: VKXWCRIICDRBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0954616
• LogD (pH = 7.4): 2.202648
• Log P: 2.287804
• 摩尔折射率: 97.9158 cm^3
• 极化性: 35.76508 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.75
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5