5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

• ChemBase编号: 791600
• 分子式: C17H18Cl2N4O2
• 平均质量: 381.25642
• 单一同位素质量: 380.0806812
• SMILES: c1(C(=O)N2CC(CC2)CN)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H18Cl2N4O2/c18-13-2-1-3-14(19)11(13)6-15-21-8-12(16(24)22-15)17(25)23-5-4-10(7-20)9-23/h1-3,8,10H,4-7,9,20H2,(H,21,22,24)
• InChIKey: JJYLIPZSEGSUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• 别名: 5-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15352415
• LogD (pH = 7.4): 0.71048224
• Log P: 2.7749238
• 摩尔折射率: 98.3444 cm^3
• 极化性: 37.16723 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4