N-cyclohexyl-3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propanamide

• ChemBase编号: 770587
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(nc(cc1NCCC(=O)NC1CCCCC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)16-12-17(24-18(22-16)11-14(3)23-24)20-10-9-19(25)21-15-7-5-4-6-8-15/h11-13,15,20H,4-10H2,1-3H3,(H,21,25)
• InChIKey: DUHAQBFTHNZFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.553066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.65193
• LogD (pH = 7.4): 2.6522996
• Log P: 2.6523042
• 摩尔折射率: 110.1222 cm^3
• 极化性: 37.78432 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6