N2-(2-methoxyethyl)-N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 599664
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1nccs1)C
• Canonical SMILES: COCCNc1nc(N(Cc2nccs2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H24N6OS/c1-22(11-14-18-8-10-24-14)15-12-3-5-17-6-4-13(12)20-16(21-15)19-7-9-23-2/h8,10,17H,3-7,9,11H2,1-2H3,(H,19,20,21)
• InChIKey: ZYJRWWMPMQFZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-methyl-N~4~-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.516927
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.260052
• LogD (pH = 7.4): -0.9334506
• Log P: 1.2299798
• 摩尔折射率: 98.5305 cm^3
• 极化性: 36.122654 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.17
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7