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

• ChemBase编号: 556459
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1c(n[nH]c1CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N7/c1-2-4-12(5-3-1)16-22-15(23-24-16)10-19-17-13-6-8-18-9-7-14(13)20-11-21-17/h1-5,11,18H,6-10H2,(H,19,20,21)(H,22,23,24)
• InChIKey: SHBVSYWCZNASHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.037949
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.296262
• LogD (pH = 7.4): -0.06545995
• Log P: 0.5663108
• 摩尔折射率: 106.1766 cm^3
• 极化性: 35.31424 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 1.32
• LOG S: -1.66
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4