1-(2-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 502974
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCNCC2)c1occc1
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H22N6O2/c24-17-20-8-10-23(17)9-7-19-15-12-3-5-18-6-4-13(12)21-16(22-15)14-2-1-11-25-14/h1-2,11,18H,3-10H2,(H,20,24)(H,19,21,22)
• InChIKey: BWNFXYDLQZQCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.5113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6302931
• LogD (pH = 7.4): -1.4338697
• Log P: 0.64796317
• 摩尔折射率: 105.6611 cm^3
• 极化性: 35.683502 Å^3
• 极化表面积: 95.32 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: 3
• Log P: -0.56
• LOG S: -2.53
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5