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

• ChemBase编号: 652874
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-13-22-15(12-25-13)11-21-19-16-7-9-20-10-8-17(16)23-18(24-19)14-5-3-2-4-6-14/h2-6,12,20H,7-11H2,1H3,(H,21,23,24)
• InChIKey: DISXACSXLDPCDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.128014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13480628
• LogD (pH = 7.4): 1.049948
• Log P: 3.1639836
• 摩尔折射率: 113.115 cm^3
• 极化性: 38.920696 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: 1.7
• LOG S: -2.21
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4