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

• ChemBase编号: 749665
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(scc1CNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2csc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H21N5S/c1-13-22-17-8-10-20-9-7-16(17)18(23-13)21-11-15-12-25-19(24-15)14-5-3-2-4-6-14/h2-6,12,20H,7-11H2,1H3,(H,21,22,23)
• InChIKey: GCMYVTGOZKTOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-phenyl-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-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(2-phenyl-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

JChem

• Acid pKa: 18.391289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20852144
• LogD (pH = 7.4): 1.0340698
• Log P: 3.1639836
• 摩尔折射率: 112.9892 cm^3
• 极化性: 38.929585 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.29
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4