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

• ChemBase编号: 856718
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CCc1nc(N2CCC(CC2)Oc2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-2-19-23-18-6-12-22-11-5-17(18)20(24-19)25-13-7-16(8-14-25)26-15-3-9-21-10-4-15/h3-4,9-10,16,22H,2,5-8,11-14H2,1H3
• InChIKey: PWIBDFAMMZBONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 4-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyridine
• 别名: 2-ethyl-4-[4-(pyridin-4-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7345192
• LogD (pH = 7.4): 0.17052935
• Log P: 2.3364472
• 摩尔折射率: 103.2778 cm^3
• 极化性: 39.135845 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.09
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4