1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine

• ChemBase编号: 837372
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2occc2)CC(Nc2c3c(ncn2)CCNCC3)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O2/c24-18(16-4-2-10-25-16)23-9-1-3-13(11-23)22-17-14-5-7-19-8-6-15(14)20-12-21-17/h2,4,10,12-13,19H,1,3,5-9,11H2,(H,20,21,22)
• InChIKey: OPGAKZRNUGWUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• IUPAC传统名: 1-(furan-2-carbonyl)-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-amine
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.404175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.524353
• LogD (pH = 7.4): -1.4234592
• Log P: 0.65921754
• 摩尔折射率: 96.5273 cm^3
• 极化性: 35.488834 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.22
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3