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

• ChemBase编号: 538867
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(sc2c1CCCC2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5S/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/h19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: DDRZAXGEFBMGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-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): -0.6031073
• LogD (pH = 7.4): 0.65202683
• Log P: 2.7836027
• 摩尔折射率: 99.4327 cm^3
• 极化性: 36.895866 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: 2.98
• LOG S: -3.24
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4