N,N-dimethyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine

• ChemBase编号: 421277
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H23N5O/c1-12-9-17-15-14(10-18-21(15)11-12)16(22)20-7-4-5-13(6-8-20)19(2)3/h9-11,13H,4-8H2,1-3H3
• InChIKey: UDBRCALRGXGLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-amine
• 别名: N,N-dimethyl-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4282193
• LogD (pH = 7.4): -1.3563163
• Log P: 1.0085553
• 摩尔折射率: 97.7823 cm^3
• 极化性: 32.52817 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.17
• LOG S: -1.71
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2