N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 390827
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(c(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C17H21N5O/c1-10-13(9-19-17(20-10)22(2)3)16(23)21-14-8-11-6-4-5-7-12(11)15(14)18/h4-7,9,14-15H,8,18H2,1-3H3,(H,21,23)/t14-,15-/m0/s1
• InChIKey: VNTAHNKEBRJVLQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.180117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6885
• LogD (pH = 7.4): -0.20487046
• Log P: 1.1291639
• 摩尔折射率: 90.8759 cm^3
• 极化性: 33.871925 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3