1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 684531
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H27N5O/c24-16-7-11-23(12-10-20-16)18-14-5-8-19-9-6-15(14)21-17(22-18)13-3-1-2-4-13/h13,19H,1-12H2,(H,20,24)
• InChIKey: HSMZCRBADNSGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepan-5-one
• 别名: 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.321035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4835716
• LogD (pH = 7.4): -0.28764522
• Log P: 1.8300891
• 摩尔折射率: 94.9587 cm^3
• 极化性: 35.776188 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.48
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2