3-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 332501
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(cc(nc1N)c1cc(cc(c1)CCC1NCCCC1)O)N1CCCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nc(N)nc(c1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c22-21-24-19(14-20(25-21)26-9-3-4-10-26)16-11-15(12-18(27)13-16)6-7-17-5-1-2-8-23-17/h11-14,17,23,27H,1-10H2,(H2,22,24,25)
• InChIKey: VADVFHQCNLBHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.570963
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.49150383
• LogD (pH = 7.4): 1.2022022
• Log P: 3.095509
• 摩尔折射率: 110.8131 cm^3
• 极化性: 42.62931 Å^3
• 极化表面积: 87.3 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: 3.17
• LOG S: -3.0
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5