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

• ChemBase编号: 816940
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN(Cc2nc(ccc2)C)C)cc1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1ccc(cc1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H24N4O/c1-15-5-3-6-18(23-15)14-26(2)13-16-9-11-17(12-10-16)21-24-20-8-4-7-19(20)22(27)25-21/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,24,25,27)
• InChIKey: LCFNOHVOQLQGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[4-({methyl[(6-methylpyridin-2-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: 9.023525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0124398
• LogD (pH = 7.4): 2.4609516
• Log P: 2.5707037
• 摩尔折射率: 107.9859 cm^3
• 极化性: 40.95611 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: 2.43
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5