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

• ChemBase编号: 510666
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN(CCCn2nc(cc2C)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCCc2c(=O)[nH]1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C23H29N5O/c1-16-14-17(2)28(26-16)13-5-12-27(3)15-18-8-10-19(11-9-18)22-24-21-7-4-6-20(21)23(29)25-22/h8-11,14H,4-7,12-13,15H2,1-3H3,(H,24,25,29)
• InChIKey: BTDJAFNZPOVAKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.705913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6765747
• LogD (pH = 7.4): 0.8724495
• Log P: 1.9580125
• 摩尔折射率: 129.0599 cm^3
• 极化性: 44.019672 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7