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

• ChemBase编号: 546485
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(Cc2n[nH]c(c2)C2CC2)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H25N5O/c1-27(13-17-11-20(26-25-17)15-8-9-15)12-14-4-2-5-16(10-14)21-23-19-7-3-6-18(19)22(28)24-21/h2,4-5,10-11,15H,3,6-9,12-13H2,1H3,(H,25,26)(H,23,24,28)
• InChIKey: AQCZBNMRESICCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.019912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2536154
• LogD (pH = 7.4): 2.5456958
• Log P: 2.6763666
• 摩尔折射率: 111.5818 cm^3
• 极化性: 41.604523 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.24
• LOG S: -3.85
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6