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

• ChemBase编号: 572880
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)C)CCC2)N(C)C
• Canonical SMILES: Cc1ncc(cn1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H22N6/c1-11-17-7-12(8-18-11)9-19-14-5-4-6-15-13(14)10-20-16(21-15)22(2)3/h7-8,10,14,19H,4-6,9H2,1-3H3
• InChIKey: VZHNZUYPMHLNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-[(2-methylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-[(2-methylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-[(2-methyl-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): -0.9805594
• LogD (pH = 7.4): 0.77334845
• Log P: 1.523152
• 摩尔折射率: 88.0042 cm^3
• 极化性: 32.850193 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3