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

• ChemBase编号: 854968
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(Cc2nc(sc2)C)C)ccc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H22N4OS/c1-13-21-16(12-26-13)11-24(2)10-14-5-3-6-15(9-14)19-22-18-8-4-7-17(18)20(25)23-19/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H,22,23,25)
• InChIKey: DZCQYSCLGUFUSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.01851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3281727
• LogD (pH = 7.4): 2.4464383
• Log P: 2.5307095
• 摩尔折射率: 105.2004 cm^3
• 极化性: 39.614117 Å^3
• 极化表面积: 57.59 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: 2.27
• LOG S: -3.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5