7-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 359819
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(ncnc1CCN(CC2)CC1CC=CCC1)NCc1ncccc1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2c(CC1)ncnc2NCc1ccccn1
• InChI: InChI=1S/C21H27N5/c1-2-6-17(7-3-1)15-26-12-9-19-20(10-13-26)24-16-25-21(19)23-14-18-8-4-5-11-22-18/h1-2,4-5,8,11,16-17H,3,6-7,9-10,12-15H2,(H,23,24,25)
• InChIKey: PFYACMCUWCDATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.168528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63415533
• LogD (pH = 7.4): 0.6713877
• Log P: 2.7573752
• 摩尔折射率: 108.0542 cm^3
• 极化性: 40.147003 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.23
• LOG S: -2.2
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5