(1R,5S,6S)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 539740
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(nc[nH]1)C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1[nH]cnc1C)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N7O/c1-13-16(23-12-22-13)11-24-9-14-15(10-24)17(14)18(27)25-5-7-26(8-6-25)19-20-3-2-4-21-19/h2-4,12,14-15,17H,5-11H2,1H3,(H,22,23)/t14-,15+,17+
• InChIKey: DMNKFIYCFHGFDV-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• Acid pKa: 14.055674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1861985
• LogD (pH = 7.4): -1.320906
• Log P: -0.5683381
• 摩尔折射率: 103.1199 cm^3
• 极化性: 38.677067 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.98
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4