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

• ChemBase编号: 387587
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: n1n(cc(n1)CN1Cc2n(ccc2)CC1)C1CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)n1nnc(c1)CN1CCn2c(C1)ccc2
• InChI: InChI=1S/C20H27N9/c1-21-19-4-7-22-20(23-19)28-9-5-17(6-10-28)29-14-16(24-25-29)13-26-11-12-27-8-2-3-18(27)15-26/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3,(H,21,22,23)
• InChIKey: QUENIGDISSCDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86022097
• LogD (pH = 7.4): 1.3273834
• Log P: 1.5600458
• 摩尔折射率: 126.5827 cm^3
• 极化性: 41.96998 Å^3
• 极化表面积: 79.93 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: 1.49
• LOG S: -2.33
• 极化表面积: 79.93 Å^2
• 可自由旋转的化学键: 5