7-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 713576
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c(nc[nH]1)C)CN1CCc2c(ncnc2CC1)NCc1cnccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCc2c(CC1)c(ncn2)NCc1cccnc1
• InChI: InChI=1S/C19H23N7/c1-14-18(24-12-22-14)11-26-7-4-16-17(5-8-26)23-13-25-19(16)21-10-15-3-2-6-20-9-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: VVWXMJXXIFCCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5650647
• LogD (pH = 7.4): -0.14519139
• Log P: 0.5809161
• 摩尔折射率: 103.7512 cm^3
• 极化性: 38.228474 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: 0.07
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5