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

• ChemBase编号: 455932
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-26-15-14-24-10-12-25(13-11-24)20-17-6-8-21-9-7-18(17)22-19(23-20)16-4-2-3-5-16/h16,21H,2-15H2,1H3
• InChIKey: WDBRJKYUHMRBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(2-methoxyethyl)piperazine
• 别名: 2-cyclopentyl-4-[4-(2-methoxyethyl)piperazin-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): -2.4895637
• LogD (pH = 7.4): 0.21058472
• Log P: 2.5532568
• 摩尔折射率: 106.5184 cm^3
• 极化性: 40.462994 Å^3
• 极化表面积: 53.52 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: 1.16
• LOG S: -1.8
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5