1-[7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepane

• ChemBase编号: 706666
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1occc1)CC2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncnc2c1CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-22-7-3-8-23(12-11-22)18-15-5-9-24(10-6-16(15)20-14-21-18)19(25)17-4-2-13-26-17/h2,4,13-14H,3,5-12H2,1H3
• InChIKey: FNZYZVAZLFKZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[7-(furan-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepane
• 别名: 7-(2-furoyl)-4-(4-methyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5736513
• LogD (pH = 7.4): 0.21819106
• Log P: 1.1004015
• 摩尔折射率: 101.742 cm^3
• 极化性: 37.472553 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2