[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl][1-(1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 704519
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H25N5/c1-13(12-22-11-5-9-19-22)18-10-8-17-20-14(2)15-6-3-4-7-16(15)21-17/h5,9,11,13,18H,3-4,6-8,10,12H2,1-2H3
• InChIKey: KMESWFGLNZMSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0082026
• LogD (pH = 7.4): 0.16456337
• Log P: 2.2758973
• 摩尔折射率: 99.2415 cm^3
• 极化性: 33.76257 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.39
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6