N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 544067
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n12c(nc(cc1NCc1nc3c(cn1)CCC3)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ncc2c(n1)CCC2)C(C)C
• InChI: InChI=1S/C18H22N6/c1-11(2)15-8-17(24-18(22-15)7-12(3)23-24)20-10-16-19-9-13-5-4-6-14(13)21-16/h7-9,11,20H,4-6,10H2,1-3H3
• InChIKey: JRVJCRJYUGSQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0078492
• LogD (pH = 7.4): 3.0082247
• Log P: 3.0082297
• 摩尔折射率: 104.8501 cm^3
• 极化性: 35.01433 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4