N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 631949
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(c(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-13-16(12-21-20(22-13)25-9-7-24(2)8-10-25)19(27)23-18-15-6-4-3-5-14(15)11-17(18)26/h3-6,12,17-18,26H,7-11H2,1-2H3,(H,23,27)/t17-,18-/m1/s1
• InChIKey: GWUCLSFPDHYVPO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.924772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5872455
• LogD (pH = 7.4): 0.88311166
• Log P: 1.0831652
• 摩尔折射率: 105.2685 cm^3
• 极化性: 39.29522 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.28
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3