2-methoxy-1-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 610564
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H21N5O3/c1-26-13-16(24)22-7-2-8-23(10-9-22)18(25)15-11-20-17(21-12-15)14-3-5-19-6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: IMAQJSRRSSNZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6048984
• LogD (pH = 7.4): -0.6029786
• Log P: -0.60295403
• 摩尔折射率: 106.4884 cm^3
• 极化性: 36.690647 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.08
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4