3-[(4-{[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)methyl]phenol

• ChemBase编号: 466208
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(cc(n1)N)NC1CCN(Cc2cc(O)ccc2)CC1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c21-18-13-19(24-20(23-18)26-8-1-2-9-26)22-16-6-10-25(11-7-16)14-15-4-3-5-17(27)12-15/h3-5,12-13,16,27H,1-2,6-11,14H2,(H3,21,22,23,24)
• InChIKey: WARUVOGISIIDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 3-[(4-{[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}piperidin-1-yl)methyl]phenol
• 别名: 3-({4-[(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.442531
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2884645
• LogD (pH = 7.4): 1.6736497
• Log P: 2.3305712
• 摩尔折射率: 112.2037 cm^3
• 极化性: 40.628967 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 3.21
• LOG S: -3.04
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5