2-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 577170
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1nc(N2CCC(CC2)Oc2ncccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-2-17-23-16-5-11-20-10-4-15(16)18(24-17)25-12-6-14(7-13-25)26-19-21-8-3-9-22-19/h3,8-9,14,20H,2,4-7,10-13H2,1H3
• InChIKey: VRTFBASZTROGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-ethyl-4-[4-(pyrimidin-2-yloxy)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1135986
• LogD (pH = 7.4): 0.10092689
• Log P: 2.2236454
• 摩尔折射率: 102.045 cm^3
• 极化性: 38.262306 Å^3
• 极化表面积: 76.06 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: 1
• Log P: 0.91
• LOG S: -1.55
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4