1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 635552
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(N2CC(n3nccc3)C2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CC(C2)n2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-2-24-12-16-20-15-5-8-18-7-4-14(15)17(21-16)22-10-13(11-22)23-9-3-6-19-23/h3,6,9,13,18H,2,4-5,7-8,10-12H2,1H3
• InChIKey: BLZRBSDGVLUDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}pyrazole
• 别名: 2-(ethoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidin-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): -1.8425208
• LogD (pH = 7.4): -0.63829976
• Log P: 1.4341587
• 摩尔折射率: 104.7192 cm^3
• 极化性: 35.024757 Å^3
• 极化表面积: 68.1 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: -0.21
• LOG S: -1.72
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5