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

• ChemBase编号: 323063
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1nnc(s1)CC
• Canonical SMILES: CCOCc1nc(NCc2nnc(s2)CC)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H24N6OS/c1-3-14-21-22-15(24-14)9-18-16-11-5-7-17-8-6-12(11)19-13(20-16)10-23-4-2/h17H,3-10H2,1-2H3,(H,18,19,20)
• InChIKey: XIJAFZNPISPQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.215229
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.235666
• LogD (pH = 7.4): -1.0351813
• Log P: 1.0419258
• 摩尔折射率: 98.1292 cm^3
• 极化性: 35.887787 Å^3
• 极化表面积: 84.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.44
• 极化表面积: 84.85 Å^2