2-(dimethylamino)-7-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 448835
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)N(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)19-20-13-6-8-23(7-5-12(13)17(24)21-19)18(25)16-14-10-3-4-11(9-10)15(14)16/h10-11,14-16H,3-9H2,1-2H3,(H,20,21,24)/t10-,11+,14+,15-,16-
• InChIKey: LUWDCPNTDIGFCQ-WMKFIOFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(1R*,2S*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.015774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23290552
• LogD (pH = 7.4): 0.26209357
• Log P: 0.27189308
• 摩尔折射率: 95.6597 cm^3
• 极化性: 36.14172 Å^3
• 极化表面积: 65.01 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: 1
• Log P: -0.02
• LOG S: -2.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2