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

• ChemBase编号: 471659
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1c(sc2c1cccc2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N5S/c1-12-21-14-7-10-19-9-6-13(14)18(22-12)20-11-8-17-23-15-4-2-3-5-16(15)24-17/h2-5,19H,6-11H2,1H3,(H,20,21,22)
• InChIKey: WKEIWELXCVHFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1,3-benzothiazol-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): -0.5627402
• LogD (pH = 7.4): 0.6880887
• Log P: 2.8196096
• 摩尔折射率: 98.2985 cm^3
• 极化性: 37.935513 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: 2.6
• LOG S: -2.89
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4