5-amino-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 328580
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(cc([nH]n1)N)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H20N6O/c1-9-10-4-2-3-5-11(10)19-14(18-9)6-7-17-15(22)12-8-13(16)21-20-12/h8H,2-7H2,1H3,(H,17,22)(H3,16,20,21)
• InChIKey: IOYXMCUSPHIBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8311076
• LogD (pH = 7.4): 0.8298209
• Log P: 0.8315399
• 摩尔折射率: 84.4391 cm^3
• 极化性: 30.88239 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.96
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4