2-(2-aminoethyl)-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylquinazolin-4-amine

• ChemBase编号: 850886
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: NCCc1nc(N(Cc2[nH]nc3c2CCC3)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N6/c1-24(11-16-12-6-4-8-15(12)22-23-16)18-13-5-2-3-7-14(13)20-17(21-18)9-10-19/h2-3,5,7H,4,6,8-11,19H2,1H3,(H,22,23)
• InChIKey: ZXKQNTXSVJSDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylquinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylquinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 15.66283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30656385
• LogD (pH = 7.4): 0.8412956
• Log P: 2.840451
• 摩尔折射率: 96.861 cm^3
• 极化性: 37.047905 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 1.69
• LOG S: -1.99
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5