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

• ChemBase编号: 557288
• 分子式: C15H20ClN5S
• 平均质量: 337.8708
• 单一同位素质量: 337.11279435
• SMILES: s1c(c(nc1CCNc1nc(nc2c1CCNCC2)C)C)Cl
• Canonical SMILES: Cc1nc(NCCc2nc(c(s2)Cl)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20ClN5S/c1-9-14(16)22-13(19-9)5-8-18-15-11-3-6-17-7-4-12(11)20-10(2)21-15/h17H,3-8H2,1-2H3,(H,18,20,21)
• InChIKey: MUQSPLRMXPXHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-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: 2
• LogD (pH = 5.5): -1.3044096
• LogD (pH = 7.4): -0.054415174
• Log P: 2.0770912
• 摩尔折射率: 90.9924 cm^3
• 极化性: 34.151325 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: 2.35
• LOG S: -2.66
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4