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

• ChemBase编号: 579177
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O2/c1-23-11-15(22)20-7-2-8-21(10-9-20)16-13-3-5-17-6-4-14(13)18-12-19-16/h12,17H,2-11H2,1H3
• InChIKey: GQDPVKRNKCYIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-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: 1
• LogD (pH = 5.5): -3.5522723
• LogD (pH = 7.4): -2.4492896
• Log P: -0.3711891
• 摩尔折射率: 89.8393 cm^3
• 极化性: 33.611927 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3