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

• ChemBase编号: 744597
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O2/c24-18(16-3-1-12-25-16)23-9-2-8-22(10-11-23)17-14-4-6-19-7-5-15(14)20-13-21-17/h1,3,12-13,19H,2,4-11H2
• InChIKey: GXJRQUIVEXYNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-[4-(2-furoyl)-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: 1
• LogD (pH = 5.5): -2.4637299
• LogD (pH = 7.4): -1.3607469
• Log P: 0.7173535
• 摩尔折射率: 96.4473 cm^3
• 极化性: 35.488426 Å^3
• 极化表面积: 74.5 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: 1
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2