N4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N4-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 605868
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(nc2c1CCCC2)N)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H22N6/c1-22(9-14-10-6-4-8-13(10)20-21-14)15-11-5-2-3-7-12(11)18-16(17)19-15/h2-9H2,1H3,(H,20,21)(H2,17,18,19)
• InChIKey: KZJNBLLCUUGPNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1340204
• LogD (pH = 7.4): 2.4569778
• Log P: 2.8101752
• 摩尔折射率: 89.8597 cm^3
• 极化性: 32.022717 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.91
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3