N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 820614
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(c(cnc1C)CNC1c2c(nc(nc2)c2cnccc2)CCC1)C
• Canonical SMILES: Cc1ncc(n1C)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-13-21-10-15(25(13)2)11-22-17-6-3-7-18-16(17)12-23-19(24-18)14-5-4-8-20-9-14/h4-5,8-10,12,17,22H,3,6-7,11H2,1-2H3
• InChIKey: NTSNAUZWJLPLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2329292
• LogD (pH = 7.4): 0.84492487
• Log P: 1.4401803
• 摩尔折射率: 107.7648 cm^3
• 极化性: 37.77962 Å^3
• 极化表面积: 68.52 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4