1-{2-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 739723
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(N(CC2Oc3c(C2)cccc3)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-22(13-16-12-14-4-2-3-5-17(14)25-16)19-20-9-6-18(21-19)23-10-7-15(24)8-11-23/h2-6,9,15-16,24H,7-8,10-13H2,1H3
• InChIKey: BQSIFDQUBQYYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4337227
• LogD (pH = 7.4): 2.4784014
• Log P: 2.6008315
• 摩尔折射率: 99.0953 cm^3
• 极化性: 36.74535 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4