1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 863386
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H26N6O/c1-20(2)16(23)18-6-11-5-12-9-21(3-4-22(12)19-11)10-15-13-7-17-8-14(13)15/h5,13-15,17H,3-4,6-10H2,1-2H3,(H,18,23)/t13-,14+,15+
• InChIKey: FMWSXBLPWQRXQN-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.804016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.7981324
• LogD (pH = 7.4): -4.952559
• Log P: -1.2876863
• 摩尔折射率: 100.1911 cm^3
• 极化性: 34.21302 Å^3
• 极化表面积: 65.43 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: 2
• Log P: -1.46
• LOG S: -1.58
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4