N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 484655
• 分子式: C23H23N7
• 平均质量: 397.47562
• 单一同位素质量: 397.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1n[nH]c(c1)c1ccccc1)nc(n2)c1ccncc1
• InChI: InChI=1S/C23H23N7/c1-2-4-16(5-3-1)21-14-18(29-30-21)15-26-23-19-8-12-25-13-9-20(19)27-22(28-23)17-6-10-24-11-7-17/h1-7,10-11,14,25H,8-9,12-13,15H2,(H,29,30)(H,26,27,28)
• InChIKey: XHSPCXUJKYBJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -3.43
• 极化表面积: 91.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.522108
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3187981
• LogD (pH = 7.4): 0.8664108
• Log P: 2.8518124
• 摩尔折射率: 130.0101 cm^3
• 极化性: 46.285057 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5