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

• ChemBase编号: 443429
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(Cc2n(ccn2)C)CCO)ccc1
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-25-9-8-22-19(25)14-26(10-11-27)13-15-4-2-5-16(12-15)20-23-18-7-3-6-17(18)21(28)24-20/h2,4-5,8-9,12,27H,3,6-7,10-11,13-14H2,1H3,(H,23,24,28)
• InChIKey: MKXYAZXYUNQQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(3-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]amino]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[3-({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-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: 9.018153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.061311103
• LogD (pH = 7.4): 1.0854023
• Log P: 1.1556505
• 摩尔折射率: 109.5443 cm^3
• 极化性: 41.119186 Å^3
• 极化表面积: 82.75 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7