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

• ChemBase编号: 707736
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nc(nc(c1C)C)N)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Nc1nc(N2CCc3n(CC2)c(nn3)Cc2cccnc2)c(c(n1)C)C
• InChI: InChI=1S/C18H22N8/c1-12-13(2)21-18(19)22-17(12)25-7-5-15-23-24-16(26(15)9-8-25)10-14-4-3-6-20-11-14/h3-4,6,11H,5,7-10H2,1-2H3,(H2,19,21,22)
• InChIKey: QIBGKDVLZJKVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.803259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.93960017
• LogD (pH = 7.4): 0.47678682
• Log P: 0.99450237
• 摩尔折射率: 103.4869 cm^3
• 极化性: 36.822254 Å^3
• 极化表面积: 98.64 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: 0.41
• LOG S: -2.25
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 3