2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 453292
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: n1(c2ncccn2)c(CNC2c3c(nc(nc3)c3cnccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(cn1)c1ncc2c(n1)CCCC2NCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H21N7/c1-7-19(26-14-17-6-3-12-29(17)22-24-10-4-11-25-22)18-15-27-21(28-20(18)8-1)16-5-2-9-23-13-16/h2-6,9-13,15,19,26H,1,7-8,14H2
• InChIKey: REFAJXLMMFLSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-(3-pyridinyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0931251
• LogD (pH = 7.4): 1.8552692
• Log P: 2.717012
• 摩尔折射率: 131.8353 cm^3
• 极化性: 42.971382 Å^3
• 极化表面积: 81.41 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.95
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5