2-[(2-amino-6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 770032
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(N2CC(c3n(ccn3)CC3CCC3)CCC2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H29N7O/c20-19-23-16(21-7-10-27)11-17(24-19)25-8-2-5-15(13-25)18-22-6-9-26(18)12-14-3-1-4-14/h6,9,11,14-15,27H,1-5,7-8,10,12-13H2,(H3,20,21,23,24)
• InChIKey: RWFQULLFMQVRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(2-amino-6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.571183
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.45566612
• LogD (pH = 7.4): 1.60362
• Log P: 1.8582569
• 摩尔折射率: 109.3878 cm^3
• 极化性: 39.479374 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -4.02
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7