N4-[1-(furan-2-carbonyl)piperidin-4-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 827299
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Nc1nc(NC2CCN(CC2)C(=O)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6O2/c19-18-22-14-4-8-20-7-3-13(14)16(23-18)21-12-5-9-24(10-6-12)17(25)15-2-1-11-26-15/h1-2,11-12,20H,3-10H2,(H3,19,21,22,23)
• InChIKey: FHWIKUMBJNPESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(furan-2-carbonyl)piperidin-4-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(furan-2-carbonyl)piperidin-4-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(2-furoyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.59664
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6354516
• LogD (pH = 7.4): -2.1269789
• Log P: 0.05167469
• 摩尔折射率: 101.3945 cm^3
• 极化性: 36.642544 Å^3
• 极化表面积: 109.31 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: 3
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 3