1-cyclopropanecarbonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 817053
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(C1CC1)N1CCCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H25N5O/c23-17(13-2-3-13)22-9-1-8-21(10-11-22)16-14-4-6-18-7-5-15(14)19-12-20-16/h12-13,18H,1-11H2
• InChIKey: AXABQCRMELPFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5983548
• LogD (pH = 7.4): -1.4953718
• Log P: 0.5827287
• 摩尔折射率: 90.7851 cm^3
• 极化性: 34.01452 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2