2-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 512512
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-15(2)19-14-25(8-3-7-24(19)12-16-4-5-16)21(28)18-11-23-26-13-17(6-9-27)10-22-20(18)26/h10-11,13,15-16,19,27H,3-9,12,14H2,1-2H3
• InChIKey: ZDWCLPRFHDCMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.726031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.898193
• LogD (pH = 7.4): -0.5497556
• Log P: 1.4640033
• 摩尔折射率: 120.4882 cm^3
• 极化性: 41.629944 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.87
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6