5,7-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 641816
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n12c(nnc1CCCCC2)CNc1c2c(nc(cc2C)C)ncn1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H21N7/c1-11-8-12(2)21-17-15(11)16(19-10-20-17)18-9-14-23-22-13-6-4-3-5-7-24(13)14/h8,10H,3-7,9H2,1-2H3,(H,18,19,20,21)
• InChIKey: CQLFHUGMKVQBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.562682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4157162
• LogD (pH = 7.4): 1.4258897
• Log P: 1.4260209
• 摩尔折射率: 96.9017 cm^3
• 极化性: 34.840614 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 1.21
• LOG S: -2.59
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3