2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 586332
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c(nc(nc2)C2CC2)C)CC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C1CC1
• InChI: InChI=1S/C20H21N5OS/c1-13-15(12-21-18(22-13)14-6-7-14)19(26)24-8-10-25(11-9-24)20-23-16-4-2-3-5-17(16)27-20/h2-5,12,14H,6-11H2,1H3
• InChIKey: UZOSEFAJJVXCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3234577
• LogD (pH = 7.4): 3.3240001
• Log P: 3.324007
• 摩尔折射率: 105.3018 cm^3
• 极化性: 40.51248 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.87
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3