2-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 324257
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(N2CC(O)CCC2)ccn1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N6O2/c25-12-4-3-9-24(11-12)16-7-8-19-18(23-16)20-10-15-21-14-6-2-1-5-13(14)17(26)22-15/h1-2,5-8,12,25H,3-4,9-11H2,(H,19,20,23)(H,21,22,26)
• InChIKey: FUCSQSMWQQEFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.6532755
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.39258185
• LogD (pH = 7.4): 1.1217426
• Log P: 1.1540331
• 摩尔折射率: 101.9385 cm^3
• 极化性: 36.03684 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.42
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 4