N2-benzyl-N2,7,7-trimethyl-N5-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 334315
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(nc2c(C(NCc3ccncc3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NCc1ccncc1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N5/c1-24(2)13-21(26-15-18-9-11-25-12-10-18)20-16-27-23(28-22(20)14-24)29(3)17-19-7-5-4-6-8-19/h4-12,16,21,26H,13-15,17H2,1-3H3
• InChIKey: DOJJAERIQLLMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-N2,7,7-trimethyl-N5-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2-benzyl-N2,7,7-trimethyl-N5-(pyridin-4-ylmethyl)-6,8-dihydro-5H-quinazoline-2,5-diamine
• 别名: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-(4-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): 1.2655389
• LogD (pH = 7.4): 2.937658
• Log P: 4.075963
• 摩尔折射率: 118.1949 cm^3
• 极化性: 45.280273 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.11
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6