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

• ChemBase编号: 711635
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(c1c2c(ncn1)CCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O/c1-22(16-11-6-4-8-13(11)18-10-19-16)9-15-20-14-7-3-2-5-12(14)17(23)21-15/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,20,21,23)
• InChIKey: XUMHGJXTKIWLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl(methyl)amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.6497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8035569
• LogD (pH = 7.4): 2.1008945
• Log P: 2.1086078
• 摩尔折射率: 90.7526 cm^3
• 极化性: 32.253006 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3