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

• ChemBase编号: 667697
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(N2CC(CC=C)(CO)CCC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/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/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)
• InChIKey: NLQUENGYBDLAHC-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-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.79155827
• LogD (pH = 7.4): 1.8986789
• Log P: 1.9838158
• 摩尔折射率: 97.9599 cm^3
• 极化性: 35.519913 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: 2.06
• LOG S: -3.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5