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

• ChemBase编号: 490440
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(Cc2cn(nc2)CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cnn(c1)CC)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-3-26(14-17-12-23-27(4-2)15-17)13-16-7-5-8-18(11-16)21-24-20-10-6-9-19(20)22(28)25-21/h5,7-8,11-12,15H,3-4,6,9-10,13-14H2,1-2H3,(H,24,25,28)
• InChIKey: ALIAPBPWEFAXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-[3-({ethyl[(1-ethylpyrazol-4-yl)methyl]amino}methyl)phenyl]-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[3-({ethyl[(1-ethyl-1H-pyrazol-4-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: 9.0550375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3661909
• LogD (pH = 7.4): 2.1186152
• Log P: 2.4832013
• 摩尔折射率: 124.4741 cm^3
• 极化性: 42.3331 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: 2.6
• LOG S: -4.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7