4-{4-[(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 789534
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: n1c(N2CCC(Cn3nnc(c3)CN3Cc4n(ccc4)CC3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Cn1nnc(c1)CN1CCn2c(C1)ccc2
• InChI: InChI=1S/C20H27N9/c21-20-22-6-3-19(23-20)28-8-4-16(5-9-28)12-29-14-17(24-25-29)13-26-10-11-27-7-1-2-18(27)15-26/h1-3,6-7,14,16H,4-5,8-13,15H2,(H2,21,22,23)
• InChIKey: QRBQCJMGECDKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-(4-{[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.83137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86654055
• LogD (pH = 7.4): 1.3828105
• Log P: 1.7189425
• 摩尔折射率: 125.9073 cm^3
• 极化性: 41.97037 Å^3
• 极化表面积: 93.92 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.15
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 5