1'-[2-(ethylamino)pyrimidine-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 845525
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-20-18-21-10-13(11-22-18)17(25)23-8-7-19(12-23)9-15(24)14-5-3-4-6-16(14)26-19/h3-6,10-11H,2,7-9,12H2,1H3,(H,20,21,22)
• InChIKey: SHCGSYOVIFNPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.520467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86802226
• LogD (pH = 7.4): 0.86810803
• Log P: 0.86810946
• 摩尔折射率: 98.034 cm^3
• 极化性: 36.14694 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.47
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3