N-ethyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-2-amine

• ChemBase编号: 727706
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H22N4O/c1-2-21-19-22-13-16(14-23-19)18(25)24-11-9-20(10-12-24)8-7-15-5-3-4-6-17(15)20/h3-8,13-14H,2,9-12H2,1H3,(H,21,22,23)
• InChIKey: WDFCLJRRIRTYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-2-amine
• 别名: N-ethyl-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.322097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1977227
• LogD (pH = 7.4): 2.197809
• Log P: 2.1978102
• 摩尔折射率: 102.0988 cm^3
• 极化性: 37.05243 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3