5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 426282
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)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)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-14-7-9-16(10-8-14)18-12-26(13-19(18)24(3)4)20(27)17-11-22-21(25(5)6)23-15(17)2/h7-11,18-19H,12-13H2,1-6H3/t18-,19+/m0/s1
• InChIKey: QNFWCFNAJHIWTE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55158883
• LogD (pH = 7.4): 1.1927319
• Log P: 2.3593233
• 摩尔折射率: 110.6985 cm^3
• 极化性: 41.164936 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4