1-[2-({7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 756002
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCCN1C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN1CCNc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H22N6O3S/c1-24(22,23)20-6-2-11-12(3-7-20)17-10-18-13(11)15-4-8-19-9-5-16-14(19)21/h10H,2-9H2,1H3,(H,16,21)(H,15,17,18)
• InChIKey: KFRVZANJXCYMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9534571
• LogD (pH = 7.4): -1.8979387
• Log P: -1.8971814
• 摩尔折射率: 91.026 cm^3
• 极化性: 34.415222 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.01
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4