1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 459470
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C20H28N4O/c1-13-22-19-7-10-24(14(2)25)9-6-18(19)20(23-13)21-8-5-17-12-15-3-4-16(17)11-15/h3-4,15-17H,5-12H2,1-2H3,(H,21,22,23)/t15-,16+,17-/m1/s1
• InChIKey: LHQHXACHUZKQQN-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7351842
• LogD (pH = 7.4): 2.1439588
• Log P: 2.1527424
• 摩尔折射率: 102.3883 cm^3
• 极化性: 37.838688 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4