2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-oxolan-2-ylmethyl]pyrimidine-5-carboxamide

• ChemBase编号: 762959
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-4-1-5-14(19)11(13)7-15-20-9-12(17(24)22-15)16(23)21-8-10-3-2-6-25-10/h1,4-5,9-10H,2-3,6-8H2,(H,21,23)(H,20,22,24)/t10-/m0/s1
• InChIKey: FYLDGFMIHGBPNV-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-oxolan-2-ylmethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-oxolan-2-ylmethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(2S)-tetrahydrofuran-2-ylmethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.860083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8161159
• LogD (pH = 7.4): 3.8159723
• Log P: 3.8161185
• 摩尔折射率: 96.2024 cm^3
• 极化性: 36.376194 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5