1-(4-aminopyrimidin-2-yl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 846994
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2nc(sc2)NC)CC1)O
• Canonical SMILES: CNc1scc(n1)CN1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C14H21N7OS/c1-16-14-18-10(9-23-14)6-20-4-5-21(8-11(22)7-20)13-17-3-2-12(15)19-13/h2-3,9,11,22H,4-8H2,1H3,(H,16,18)(H2,15,17,19)
• InChIKey: NZKUTNFRMCTDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.493352
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.4041877
• LogD (pH = 7.4): 0.34958214
• Log P: 0.44064748
• 摩尔折射率: 93.0893 cm^3
• 极化性: 33.686264 Å^3
• 极化表面积: 103.43 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -0.94
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4