N,N-dimethyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyridin-2-amine

• ChemBase编号: 329966
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(N(C)C)cc1)CC2)c1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCn2c(CC1)nnc2c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-24(2)17-9-8-16(14-21-17)20(27)25-11-10-18-22-23-19(26(18)13-12-25)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
• InChIKey: CMDDURGPJCPXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6881169
• LogD (pH = 7.4): 1.7872845
• Log P: 1.7887192
• 摩尔折射率: 117.3543 cm^3
• 极化性: 39.517765 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.26
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3