1-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 530801
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H29N5O2/c1-14-19-16-6-10-21(2)9-5-15(16)18(20-14)23-8-4-7-22(11-12-23)17(24)13-25-3/h4-13H2,1-3H3
• InChIKey: CVYQFWRJUABXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9455696
• LogD (pH = 7.4): -0.11271188
• Log P: 0.6811654
• 摩尔折射率: 99.7584 cm^3
• 极化性: 37.208965 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3