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

• ChemBase编号: 456876
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(nc(cc1C)C)CC(NCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H27N5/c1-12-9-14(3)23(22-12)11-13(2)19-10-18-20-15(4)16-7-5-6-8-17(16)21-18/h9,13,19H,5-8,10-11H2,1-4H3
• InChIKey: NPBAJRZMUWMEFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0256406
• LogD (pH = 7.4): 2.3224227
• Log P: 2.4423697
• 摩尔折射率: 104.2833 cm^3
• 极化性: 35.520756 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.45
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5