3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 338626
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n12c(nnc1CCN(C(=O)[C@H]1N(CSC1)C)CC2)Cc1cnccc1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C17H22N6OS/c1-21-12-25-11-14(21)17(24)22-6-4-15-19-20-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10,14H,4,6-9,11-12H2,1H3/t14-/m0/s1
• InChIKey: JUNPBGFJNLGOFS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7726865
• LogD (pH = 7.4): -0.47041357
• Log P: -0.46566623
• 摩尔折射率: 99.4778 cm^3
• 极化性: 37.652763 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -1.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3