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

• ChemBase编号: 748903
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1nc(cn1CCNc1c2c(nc(n1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCn1nnc(c1)C)C
• InChI: InChI=1S/C15H23N7/c1-11-10-22(20-19-11)9-6-16-15-13-4-7-21(3)8-5-14(13)17-12(2)18-15/h10H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: KWLFQRXZRLEETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[2-(4-methyl-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: 19.832916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8202546
• LogD (pH = 7.4): 0.02648822
• Log P: 0.8862928
• 摩尔折射率: 99.8244 cm^3
• 极化性: 32.19302 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.08
• LOG S: -1.31
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4