3-[4-({4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 673575
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(N2CCN(Cc3ccc(C#CCO)cc3)CC2)nccc1NC
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(CC1)c1nccc(n1)NC
• InChI: InChI=1S/C19H23N5O/c1-20-18-8-9-21-19(22-18)24-12-10-23(11-13-24)15-17-6-4-16(5-7-17)3-2-14-25/h4-9,25H,10-15H2,1H3,(H,20,21,22)
• InChIKey: XKVMDEXDQHSYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-[4-({4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}methyl)phenyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06935528
• LogD (pH = 7.4): 1.9134072
• Log P: 2.1818879
• 摩尔折射率: 100.7147 cm^3
• 极化性: 37.28671 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.7
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6