N4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 643942
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1c(nc2c(c1NCc1sc(nc1CC)C)CCNCC2)N(C)C
• Canonical SMILES: CCc1nc(sc1CNc1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C17H26N6S/c1-5-13-15(24-11(2)20-13)10-19-16-12-6-8-18-9-7-14(12)21-17(22-16)23(3)4/h18H,5-10H2,1-4H3,(H,19,21,22)
• InChIKey: XFYNPNXMEYDMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.865698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2012951
• LogD (pH = 7.4): 0.124149755
• Log P: 2.291199
• 摩尔折射率: 101.6032 cm^3
• 极化性: 37.081356 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.23
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5