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

• ChemBase编号: 639172
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC1CCN(c2ncccn2)CC1
• Canonical SMILES: O=c1[nH]c(CCNC2CCN(CC2)c2ncccn2)nc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c26-18-15-4-1-2-5-16(15)23-17(24-18)6-11-20-14-7-12-25(13-8-14)19-21-9-3-10-22-19/h1-5,9-10,14,20H,6-8,11-13H2,(H,23,24,26)
• InChIKey: RDACFVGVMYTIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.156092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0061145
• LogD (pH = 7.4): -1.0384743
• Log P: 0.7211067
• 摩尔折射率: 102.7835 cm^3
• 极化性: 37.616768 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5