3-{[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one

• ChemBase编号: 555766
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1ncnc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C19H25N5O2/c25-19-17(5-1-2-8-20-19)23-18-15-6-9-24(12-14-4-3-11-26-14)10-7-16(15)21-13-22-18/h3-4,11,13,17H,1-2,5-10,12H2,(H,20,25)(H,21,22,23)
• InChIKey: UOABOWMMKOAJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.512666
• LogD (pH = 7.4): 0.26646337
• Log P: 1.1585
• 摩尔折射率: 100.9534 cm^3
• 极化性: 37.526928 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4