3-({4-[(6-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 761723
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(cc(C2CC2)ncn1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H24N4O/c24-17-3-1-2-14(10-17)12-23-8-6-16(7-9-23)22-19-11-18(15-4-5-15)20-13-21-19/h1-3,10-11,13,15-16,24H,4-9,12H2,(H,20,21,22)
• InChIKey: AXTPLPGRIOYYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(6-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(6-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[(6-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.43837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28433973
• LogD (pH = 7.4): 1.785005
• Log P: 2.2924592
• 摩尔折射率: 97.2649 cm^3
• 极化性: 36.434055 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.23
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5