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

• ChemBase编号: 624016
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-4-1-5-14(19)11(13)7-15-20-8-12(16(24)21-15)17(25)22-6-2-3-10(22)9-23/h1,4-5,8,10,23H,2-3,6-7,9H2,(H,20,21,24)/t10-/m0/s1
• InChIKey: YSTYKDLPTZSFEQ-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.85132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4788237
• LogD (pH = 7.4): 3.4786768
• Log P: 3.478826
• 摩尔折射率: 96.3479 cm^3
• 极化性: 36.307434 Å^3
• 极化表面积: 86.55 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: 1.04
• LOG S: -2.88
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4