2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile

• ChemBase编号: 6196
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N[C@H]1CN(CCC1)c1n(Cc2ccccc2C#N)c(=O)c2c(n1)cccc2
• Canonical SMILES: N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N
• InChI: InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
• InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
• IUPAC传统名: 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3-yl}methyl)benzonitrile
• 别名: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE

登记号

• PubChem SID: 99445059; 160969621
• PubChem CID: 23647311

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57162654
• LogD (pH = 7.4): 1.5378115
• Log P: 2.509473
• 摩尔折射率: 106.6499 cm^3
• 极化性: 39.381626 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -3.67
• 溶解度: 7.72e-02 g/l

详细说明

DrugBank - DB08588

Drug information: experimental