N4-methyl-N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 446346
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc2c1CCCC2)N)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C16H24N6/c1-21(9-5-6-12-10-18-22(2)11-12)15-13-7-3-4-8-14(13)19-16(17)20-15/h10-11H,3-9H2,1-2H3,(H2,17,19,20)
• InChIKey: CQEVHDLDEZMKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.698826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1143074
• LogD (pH = 7.4): 2.4304008
• Log P: 2.8138301
• 摩尔折射率: 102.0412 cm^3
• 极化性: 32.74922 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.23
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5