1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 828320
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCC1CCOCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCC1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c20-13-2-1-7-19(11-13)14-3-6-16-15(18-14)17-10-12-4-8-21-9-5-12/h3,6,12-13,20H,1-2,4-5,7-11H2,(H,16,17,18)
• InChIKey: LWAHWRVCACSRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.833364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1385653
• LogD (pH = 7.4): 0.93351144
• Log P: 1.1010504
• 摩尔折射率: 84.4012 cm^3
• 极化性: 30.94596 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.53
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4