(1S,9S)-11-{6-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 462606
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c([C@@H]3CN(c4nc(nc(c4)CN(C)C)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CN(Cc1nc(C)nc(c1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C19H25N5O/c1-13-20-16(12-22(2)3)8-18(21-13)23-9-14-7-15(11-23)17-5-4-6-19(25)24(17)10-14/h4-6,8,14-15H,7,9-12H2,1-3H3
• InChIKey: QCVIFBOWMZMWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0128168985
• LogD (pH = 7.4): 1.4237486
• Log P: 1.5896769
• 摩尔折射率: 102.3442 cm^3
• 极化性: 37.283566 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3