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

• ChemBase编号: 817908
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2CC(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1cccc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C23H27N5O/c29-23-20-7-2-8-21(20)25-22(26-23)19-6-1-4-17(12-19)13-27-10-3-5-18(14-27)15-28-11-9-24-16-28/h1,4,6,9,11-12,16,18H,2-3,5,7-8,10,13-15H2,(H,25,26,29)
• InChIKey: YGSUCCTWAIHDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.115255
• LogD (pH = 7.4): 0.7623818
• Log P: 1.8343745
• 摩尔折射率: 115.5526 cm^3
• 极化性: 43.45543 Å^3
• 极化表面积: 62.52 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: 2.44
• LOG S: -4.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5