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

• ChemBase编号: 392497
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Cc1nc(N(Cc2csc(n2)c2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5S/c1-14-22-18-9-11-21-10-8-17(18)19(23-14)25(2)12-16-13-26-20(24-16)15-6-4-3-5-7-15/h3-7,13,21H,8-12H2,1-2H3
• InChIKey: BEWKVFPLTGYBSG-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45225707
• LogD (pH = 7.4): 1.6846876
• Log P: 3.809775
• 摩尔折射率: 117.224 cm^3
• 极化性: 40.77213 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4