N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 521981
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc2c(c1NCc1n[nH]c(c1)COC)CCCC2)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-22(2)16-18-14-7-5-4-6-13(14)15(19-16)17-9-11-8-12(10-23-3)21-20-11/h8H,4-7,9-10H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: YGYSBQNVZWEQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.779548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57572347
• LogD (pH = 7.4): 1.8930578
• Log P: 2.135878
• 摩尔折射率: 93.885 cm^3
• 极化性: 33.60542 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6