5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 413972
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cc(O)n2c(n1)nc(n2)C)C
• InChI: InChI=1S/C19H30N6O/c1-13(2)17-12-23(7-4-8-24(17)10-15-5-6-15)11-16-9-18(26)25-19(21-16)20-14(3)22-25/h9,13,15,17,26H,4-8,10-12H2,1-3H3
• InChIKey: DRVBZEJEJWYVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.514881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21112187
• LogD (pH = 7.4): 1.3871158
• Log P: 1.7231994
• 摩尔折射率: 113.7559 cm^3
• 极化性: 39.4219 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.22
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5