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

• ChemBase编号: 443065
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-5-21-20-22-10-15(11-23-20)19(26)25-12-17(18(13-25)24(2)3)14-6-8-16(27-4)9-7-14/h6-11,17-18H,5,12-13H2,1-4H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: FLXSKRCMIBFCBT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5991256
• LogD (pH = 7.4): 0.15177172
• Log P: 1.2784027
• 摩尔折射率: 108.0428 cm^3
• 极化性: 40.157246 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6