N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 551511
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc2c(cn1)C(NCc1cnccc1)CCC2)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NCc1cccnc1)C
• InChI: InChI=1S/C16H21N5/c1-21(2)16-19-11-13-14(6-3-7-15(13)20-16)18-10-12-5-4-8-17-9-12/h4-5,8-9,11,14,18H,3,6-7,10H2,1-2H3
• InChIKey: WZADMABRVXOFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91870445
• LogD (pH = 7.4): 0.79699475
• Log P: 1.7644237
• 摩尔折射率: 84.5586 cm^3
• 极化性: 31.977709 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.92
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3