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

• ChemBase编号: 698420
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n12c(nnc1CCN(Cc1cnc(nc1)NCC)CC2)Cc1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C19H24N8/c1-2-21-19-22-12-16(13-23-19)14-26-7-5-17-24-25-18(27(17)9-8-26)10-15-4-3-6-20-11-15/h3-4,6,11-13H,2,5,7-10,14H2,1H3,(H,21,22,23)
• InChIKey: ISKPZVQDRUKTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.255477
• LogD (pH = 7.4): -0.35623953
• Log P: 0.24711819
• 摩尔折射率: 107.8968 cm^3
• 极化性: 39.19469 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -0.76
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6