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

• ChemBase编号: 744743
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1nc(sc1)N
• Canonical SMILES: Cc1nc(NCCc2csc(n2)N)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H20N6S/c1-9-18-12-4-6-16-5-3-11(12)13(19-9)17-7-2-10-8-21-14(15)20-10/h8,16H,2-7H2,1H3,(H2,15,20)(H,17,18,19)
• InChIKey: KFQZXQAVKQKCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.935097
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2549257
• LogD (pH = 7.4): -0.9221603
• Log P: 1.2105263
• 摩尔折射率: 86.7607 cm^3
• 极化性: 31.571035 Å^3
• 极化表面积: 88.75 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: 3
• Log P: 1.04
• LOG S: -1.3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4