2-(methoxymethyl)-5-[(3-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]pyrimidine

• ChemBase编号: 598030
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: N1(CC(c2cc(ncc2)c2ccc(c3[nH]ncc3)cc2)CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H26N6O/c1-32-17-25-27-13-18(14-28-25)15-31-11-8-22(16-31)21-6-9-26-24(12-21)20-4-2-19(3-5-20)23-7-10-29-30-23/h2-7,9-10,12-14,22H,8,11,15-17H2,1H3,(H,29,30)
• InChIKey: GLDKBGVCNCKRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-[(3-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-[(3-{2-[4-(2H-pyrazol-3-yl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]pyrimidine
• 别名: 2-(methoxymethyl)-5-[(3-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.938448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07565834
• LogD (pH = 7.4): 1.7382786
• Log P: 2.8202775
• 摩尔折射率: 125.7588 cm^3
• 极化性: 50.287224 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.53
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7