2-(4-{[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 756129
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN(C2CC2)Cc2scnc2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN(C1CC1)Cc1cncs1
• InChI: InChI=1S/C21H22N4OS/c26-21-18-2-1-3-19(18)23-20(24-21)15-6-4-14(5-7-15)11-25(16-8-9-16)12-17-10-22-13-27-17/h4-7,10,13,16H,1-3,8-9,11-12H2,(H,23,24,26)
• InChIKey: MUMOYIRHVPZKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(4-{[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(4-{[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.029685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96861786
• LogD (pH = 7.4): 2.5814834
• Log P: 2.7787082
• 摩尔折射率: 108.2772 cm^3
• 极化性: 40.81098 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6