2-methyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 594746
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12nc(sc1CCCC2Nc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H21N5S/c1-10-20-15-13(3-2-4-14(15)22-10)21-16-11-5-7-17-8-6-12(11)18-9-19-16/h9,13,17H,2-8H2,1H3,(H,18,19,21)
• InChIKey: QKVCYPHKSREJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.302366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2903194
• LogD (pH = 7.4): -0.18662496
• Log P: 1.8949171
• 摩尔折射率: 89.8989 cm^3
• 极化性: 33.3753 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.97
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 2