N-(1-cyclopropylethyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 692768
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: c1(C(=O)NC(C2CC2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CC(C1CC1)NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-9(10-5-6-10)21-16(23)12-8-20-15(22-17(12)24)7-11-13(18)3-2-4-14(11)19/h2-4,8-10H,5-7H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: FWKIUBVTPKUOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-(1-cyclopropylethyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: N-(1-cyclopropylethyl)-2-(2,6-dichlorobenzyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6633515
• LogD (pH = 7.4): 4.663209
• Log P: 4.6633544
• 摩尔折射率: 94.3085 cm^3
• 极化性: 35.638023 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.98
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5