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

• ChemBase编号: 326215
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCN(CC2)C(=O)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-14-21-16-6-8-20-7-5-15(16)18(22-14)23-9-3-10-24(12-11-23)19(25)17-4-2-13-26-17/h2,4,13,20H,3,5-12H2,1H3
• InChIKey: ZGXFRPCLXPFSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{2-methyl-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]-2-methyl-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): -2.0715265
• LogD (pH = 7.4): -0.83749247
• Log P: 1.288005
• 摩尔折射率: 101.0717 cm^3
• 极化性: 37.24882 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: 0.33
• LOG S: -3.38
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2