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

• ChemBase编号: 518585
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)nsn3)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H18N6S/c1-10-19-13-5-7-17-6-4-12(13)16(20-10)18-9-11-2-3-14-15(8-11)22-23-21-14/h2-3,8,17H,4-7,9H2,1H3,(H,18,19,20)
• InChIKey: UGBVZWXJYDSQPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.667442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87351465
• LogD (pH = 7.4): 0.37110904
• Log P: 2.5014338
• 摩尔折射率: 93.6838 cm^3
• 极化性: 35.340694 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.03
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 3