2-{[7-(1-ethylpiperidine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 343108
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(C1CN(CCC1)CC)N1CCc2c(ncnc2CC1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)C1CCCN(C1)CC
• InChI: InChI=1S/C18H29N5O2/c1-2-22-8-3-4-14(12-22)18(25)23-9-5-15-16(6-10-23)20-13-21-17(15)19-7-11-24/h13-14,24H,2-12H2,1H3,(H,19,20,21)
• InChIKey: SFOQJIVTOPVBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(1-ethylpiperidine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(1-ethylpiperidine-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-({7-[(1-ethylpiperidin-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4334662
• LogD (pH = 7.4): -1.96136
• Log P: -0.04712542
• 摩尔折射率: 100.1435 cm^3
• 极化性: 37.362926 Å^3
• 极化表面积: 81.59 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: 0.84
• LOG S: -2.45
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5