2-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 332855
• 分子式: C17H19N5S2
• 平均质量: 357.49626
• 单一同位素质量: 357.10818763
• SMILES: c1(nc(cs1)CNc1nc(nc2c1CCNCC2)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2csc(n2)c2cccs2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N5S2/c1-11-20-14-5-7-18-6-4-13(14)16(21-11)19-9-12-10-24-17(22-12)15-3-2-8-23-15/h2-3,8,10,18H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: SLYULBZOTGIWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.57
• LOG S: -2.99
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 109.8791 cm^3
• 极化性: 37.612823 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.39125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.568599
• LogD (pH = 7.4): 0.6737068
• Log P: 2.8036144