1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 661274
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H24N4O2/c1-2-21-19-22-12-15(13-23-19)18(26)24-9-7-20(8-10-24)16-6-4-3-5-14(16)11-17(20)25/h3-6,12-13,17,25H,2,7-11H2,1H3,(H,21,22,23)
• InChIKey: CRDOXLAVRLTXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.425387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2461333
• LogD (pH = 7.4): 1.2462196
• Log P: 1.2462207
• 摩尔折射率: 102.4977 cm^3
• 极化性: 37.76947 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3