2-chloro-N-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzamide

• ChemBase编号: 724704
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c12c(ncnc1CCNCC2)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H20ClN5O/c18-14-4-2-1-3-12(14)17(24)21-10-9-20-16-13-5-7-19-8-6-15(13)22-11-23-16/h1-4,11,19H,5-10H2,(H,21,24)(H,20,22,23)
• InChIKey: PVTIBXMKQHFQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-(2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethyl)benzamide
• 别名: 2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.594345
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6705446
• LogD (pH = 7.4): -0.5697632
• Log P: 1.513775
• 摩尔折射率: 96.8333 cm^3
• 极化性: 35.69554 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.53
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5