4-[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine

• ChemBase编号: 584303
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@H]2N(Cc3nc[nH]c3)CC[C@H]2C1
• Canonical SMILES: Cc1c(ncnc1N1C[C@@H]2[C@H](C1)CCN2Cc1nc[nH]c1)Oc1cccnc1C
• InChI: InChI=1S/C21H25N7O/c1-14-20(25-13-26-21(14)29-19-4-3-6-23-15(19)2)28-9-16-5-7-27(18(16)11-28)10-17-8-22-12-24-17/h3-4,6,8,12-13,16,18H,5,7,9-11H2,1-2H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: XNRUWHBBAPBUOG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• IUPAC传统名: 4-[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• 别名: (3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-5-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 12.90849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10008518
• LogD (pH = 7.4): 1.6118171
• Log P: 1.9342127
• 摩尔折射率: 111.8102 cm^3
• 极化性: 42.010235 Å^3
• 极化表面积: 83.06 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: 2.14
• LOG S: -2.87
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 5