1-({1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 632690
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: CN(c1nc(N2CCCC(C2)Cn2nnc(c2)C(=O)O)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H27N7O2/c1-24(2)19-20-15-8-4-3-7-14(15)17(21-19)25-9-5-6-13(10-25)11-26-12-16(18(27)28)22-23-26/h12-13H,3-11H2,1-2H3,(H,27,28)
• InChIKey: RPYBXNLYQNIUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.024636
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0968975
• LogD (pH = 7.4): 0.72973067
• Log P: 1.1043651
• 摩尔折射率: 119.2822 cm^3
• 极化性: 39.15233 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.58
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5