N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 729588
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CC2)Cc2cc(O)ccc2)cn1)O
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1csc(n1)C)C1CC1
• InChI: InChI=1S/C19H18N4O3S/c1-11-21-16(10-27-11)17-20-8-15(18(25)22-17)19(26)23(13-5-6-13)9-12-3-2-4-14(24)7-12/h2-4,7-8,10,13,24H,5-6,9H2,1H3,(H,20,22,25)
• InChIKey: QPEIELUHGCGZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-[(3-hydroxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-(3-hydroxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.385779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.705243
• LogD (pH = 7.4): 3.7008572
• Log P: 3.7052994
• 摩尔折射率: 112.3814 cm^3
• 极化性: 38.691105 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.12
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5