2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 647658
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H29N5O/c1-13-6-8-16(9-7-13)18-11-26(12-19(18)25(4)5)20(27)10-17-14(2)23-21(22)24-15(17)3/h6-9,18-19H,10-12H2,1-5H3,(H2,22,23,24)/t18-,19+/m0/s1
• InChIKey: JAIVTBVKOKYIDY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: 5-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.547578
• LogD (pH = 7.4): 0.36420405
• Log P: 1.5338889
• 摩尔折射率: 109.6132 cm^3
• 极化性: 41.299572 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4