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

• ChemBase编号: 569075
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(CC2Oc3c(C2)cccc3)C)ccc1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C24H25N3O2/c1-27(15-19-13-17-7-2-3-11-22(17)29-19)14-16-6-4-8-18(12-16)23-25-21-10-5-9-20(21)24(28)26-23/h2-4,6-8,11-12,19H,5,9-10,13-15H2,1H3,(H,25,26,28)
• InChIKey: MDFGMEHQFNJMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7970238
• LogD (pH = 7.4): 2.5365577
• Log P: 3.321044
• 摩尔折射率: 114.9929 cm^3
• 极化性: 43.64168 Å^3
• 极化表面积: 53.93 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: 3.74
• LOG S: -5.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5