N,N-dimethyl-4-(3-methyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 766826
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c2nc(nc3c2CCCC3)N(C)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C14H19N5/c1-9-8-12(18-17-9)13-10-6-4-5-7-11(10)15-14(16-13)19(2)3/h8H,4-7H2,1-3H3,(H,17,18)
• InChIKey: DUFKGJGFUUTYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(3-methyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N,N-dimethyl-4-(5-methyl-2H-pyrazol-3-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-(3-methyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 12.238919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5424898
• LogD (pH = 7.4): 2.5512474
• Log P: 2.5513666
• 摩尔折射率: 77.0759 cm^3
• 极化性: 29.363447 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2