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

• ChemBase编号: 328350
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1c(nc2c(c1NCCCc1nc(cs1)C)CCNCC2)N(C)C
• Canonical SMILES: Cc1csc(n1)CCCNc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C17H26N6S/c1-12-11-24-15(20-12)5-4-8-19-16-13-6-9-18-10-7-14(13)21-17(22-16)23(2)3/h11,18H,4-10H2,1-3H3,(H,19,21,22)
• InChIKey: VZVMLKRCAFQCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5835408
• LogD (pH = 7.4): -0.23503256
• Log P: 1.9339994
• 摩尔折射率: 101.5329 cm^3
• 极化性: 37.0822 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.46
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6