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

• ChemBase编号: 538222
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1nccn1CCNc1c2c(ncn1)CCN(CC2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)c(ncn2)NCCn1ccnn1
• InChI: InChI=1S/C17H25N7O/c1-7-23(14-3-11-25-12-4-14)8-2-16-15(1)17(20-13-19-16)18-5-9-24-10-6-21-22-24/h6,10,13-14H,1-5,7-9,11-12H2,(H,18,19,20)
• InChIKey: YAUULQFIYJIQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.515541
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0039358
• LogD (pH = 7.4): -1.4281441
• Log P: 0.2266322
• 摩尔折射率: 109.084 cm^3
• 极化性: 36.007866 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.6
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5