N2,N2-dimethyl-N5-[(2-propylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 588473
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)CCC)CCC2)N(C)C
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H26N6/c1-4-6-17-20-10-13(11-21-17)9-19-15-7-5-8-16-14(15)12-22-18(23-16)24(2)3/h10-12,15,19H,4-9H2,1-3H3
• InChIKey: WADRXEKTKXZVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-[(2-propylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-[(2-propylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-[(2-propyl-5-pyrimidinyl)methyl]-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09215533
• LogD (pH = 7.4): 1.8458891
• Log P: 2.5923612
• 摩尔折射率: 97.2321 cm^3
• 极化性: 36.532852 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.02
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3