1-(furan-3-carbonyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 781321
• 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)c2cocc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCN(CC2)C(=O)c2cocc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-14-21-17-4-7-20-6-3-16(17)18(22-14)23-8-2-9-24(11-10-23)19(25)15-5-12-26-13-15/h5,12-13,20H,2-4,6-11H2,1H3
• InChIKey: UHGDCFIMANHAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-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-3-carbonyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-[4-(3-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): -1.9472086
• LogD (pH = 7.4): -0.71312135
• Log P: 1.4123775
• 摩尔折射率: 101.1942 cm^3
• 极化性: 37.245438 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: 0.01
• LOG S: -3.11
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2