2-benzyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 535542
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H18N4OS/c24-19(21-11-17-20-10-14-7-4-8-15(14)22-17)16-12-25-18(23-16)9-13-5-2-1-3-6-13/h1-3,5-6,10,12H,4,7-9,11H2,(H,21,24)
• InChIKey: ZNEYGTPQEBFAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.305434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.116662
• LogD (pH = 7.4): 3.1166852
• Log P: 3.1166854
• 摩尔折射率: 97.2771 cm^3
• 极化性: 36.59882 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5