N5-cyclopentyl-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 548994
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: c1(nc2c(C(NC3CCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC1CCCC1)C
• InChI: InChI=1S/C15H24N4/c1-19(2)15-16-10-12-13(8-5-9-14(12)18-15)17-11-6-3-4-7-11/h10-11,13,17H,3-9H2,1-2H3
• InChIKey: IIYWUWLGUNEJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopentyl-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-cyclopentyl-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-cyclopentyl-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5749906
• LogD (pH = 7.4): 0.4362088
• Log P: 2.612325
• 摩尔折射率: 78.5161 cm^3
• 极化性: 29.922922 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.14
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2