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

• ChemBase编号: 781034
• 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)NC[C@@H]2Oc3c(CC2)cccc3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3S/c1-11-22-15(10-27-11)17-20-9-14(19(25)23-17)18(24)21-8-13-7-6-12-4-2-3-5-16(12)26-13/h2-5,9-10,13H,6-8H2,1H3,(H,21,24)(H,20,23,25)/t13-/m1/s1
• InChIKey: ZZPBTEMJYUTAIU-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6990151
• LogD (pH = 7.4): 3.6987474
• Log P: 3.6990185
• 摩尔折射率: 111.813 cm^3
• 极化性: 38.690243 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: 2.6
• LOG S: -4.21
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4