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

• ChemBase编号: 720501
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-24-15-8-12-23(13-9-15)19-16-6-10-20-11-7-17(16)21-18(22-19)14-4-2-3-5-14/h14-15,20H,2-13H2,1H3
• InChIKey: BWFMRMOGXAWTNR-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-methoxypiperidine
• IUPAC传统名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-methoxypiperidine
• 别名: 2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5553851
• LogD (pH = 7.4): 0.6410902
• Log P: 2.7592106
• 摩尔折射率: 97.9003 cm^3
• 极化性: 37.09434 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.94
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3