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

• ChemBase编号: 831555
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1nc2c(s1)cccc2
• Canonical SMILES: Cc1nc(NCc2nc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N5S/c1-11-20-13-7-9-18-8-6-12(13)17(21-11)19-10-16-22-14-4-2-3-5-15(14)23-16/h2-5,18H,6-10H2,1H3,(H,19,20,21)
• InChIKey: NKLRURURROBUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1,3-benzothiazol-2-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: 17.811373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.742326
• LogD (pH = 7.4): 0.49912784
• Log P: 2.6288292
• 摩尔折射率: 93.5991 cm^3
• 极化性: 36.17728 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.53
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3