3-(4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 555334
• 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)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c26-15-3-10-24-11-13-25(14-12-24)20-17-6-8-21-9-7-18(17)22-19(23-20)16-4-1-2-5-16/h16,21,26H,1-15H2
• InChIKey: IEKCBDMYMHJJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propan-1-ol
• 别名: 3-[4-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2018526
• LogD (pH = 7.4): -0.39715
• Log P: 2.053433
• 摩尔折射率: 106.6326 cm^3
• 极化性: 40.390327 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 0.55
• LOG S: -1.28
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5