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

• ChemBase编号: 636627
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N6O2/c24-11-6-8-23(10-11)15-5-7-18-17(22-15)19-9-14-20-13-4-2-1-3-12(13)16(25)21-14/h1-5,7,11,24H,6,8-10H2,(H,18,19,22)(H,20,21,25)
• InChIKey: FLWXZODFXNDBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({[4-(3-hydroxypyrrolidin-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): -0.124166295
• LogD (pH = 7.4): 0.6044395
• Log P: 0.63667035
• 摩尔折射率: 97.2939 cm^3
• 极化性: 34.203392 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: 0.2
• LOG S: -3.15
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 4