N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 553418
• 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)NCC2c3c(CCO2)cccc3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O3S/c1-11-22-15(10-27-11)17-20-8-14(19(25)23-17)18(24)21-9-16-13-5-3-2-4-12(13)6-7-26-16/h2-5,8,10,16H,6-7,9H2,1H3,(H,21,24)(H,20,23,25)
• InChIKey: QRPMWQWUCOCNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.59119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2869077
• LogD (pH = 7.4): 3.2866397
• Log P: 3.286911
• 摩尔折射率: 112.3159 cm^3
• 极化性: 38.697952 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4