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

• ChemBase编号: 775713
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(N2CC(N(Cc3cocc3)CC2)CCO)c2c(ncn1)CCNCC2
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c25-9-3-16-12-24(8-7-23(16)11-15-4-10-26-13-15)19-17-1-5-20-6-2-18(17)21-14-22-19/h4,10,13-14,16,20,25H,1-3,5-9,11-12H2
• InChIKey: AWAFDWJOIIKDQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0023284
• LogD (pH = 7.4): -1.4546478
• Log P: 0.8104218
• 摩尔折射率: 102.2032 cm^3
• 极化性: 38.453568 Å^3
• 极化表面积: 77.66 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: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -0.56
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 5