[3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 487505
• 分子式: C15H23FN4O
• 平均质量: 294.3677232
• 单一同位素质量: 294.1855896
• SMILES: n1c(N2CC(CC3CC3)(CO)CCC2)ncc(c1NC)F
• Canonical SMILES: OCC1(CCCN(C1)c1ncc(c(n1)NC)F)CC1CC1
• InChI: InChI=1S/C15H23FN4O/c1-17-13-12(16)8-18-14(19-13)20-6-2-5-15(9-20,10-21)7-11-3-4-11/h8,11,21H,2-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: RECANPQMZKQTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.068937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9119158
• LogD (pH = 7.4): 2.0690436
• Log P: 2.0715022
• 摩尔折射率: 82.5554 cm^3
• 极化性: 29.943369 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.4
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5