N,N-dimethyl-5-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 714694
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)N(C)C)CC2)Cc1cnccc1
• Canonical SMILES: CN(c1ncc(s1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C18H23N7S/c1-23(2)18-20-12-15(26-18)13-24-7-5-16-21-22-17(25(16)9-8-24)10-14-4-3-6-19-11-14/h3-4,6,11-12H,5,7-10,13H2,1-2H3
• InChIKey: HXMNDYZMDOXPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9559459
• LogD (pH = 7.4): 0.84865546
• Log P: 1.2457825
• 摩尔折射率: 105.2385 cm^3
• 极化性: 38.766132 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -0.62
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5