4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 613755
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H26N4O2/c1-21-10-11-22-13-4-8-20(9-5-13)16-14-2-6-17-7-3-15(14)18-12-19-16/h12-13,17H,2-11H2,1H3
• InChIKey: XYDWSORIMVKPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-[4-(2-methoxyethoxy)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5981474
• LogD (pH = 7.4): -1.4952042
• Log P: 0.5831694
• 摩尔折射率: 87.7182 cm^3
• 极化性: 33.079464 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: 0.06
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5