(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 403011
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c(c(nc1N(C)C)C)C
• Canonical SMILES: CN(c1nc(C)c(c(n1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C)C
• InChI: InChI=1S/C19H25N5O/c1-12-13(2)20-19(22(3)4)21-18(12)23-9-14-8-15(11-23)16-6-5-7-17(25)24(16)10-14/h5-7,14-15H,8-11H2,1-4H3
• InChIKey: LAZQXLLCHTUJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44078854
• LogD (pH = 7.4): 1.7668962
• Log P: 2.096883
• 摩尔折射率: 103.7066 cm^3
• 极化性: 36.82425 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2