(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 320646
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-23(2)17-11-24(19-15-8-9-20-18(15)21-12-22-19)10-16(17)13-4-6-14(25-3)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: MVYGUEAOURYHNV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 13.565377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2375712
• LogD (pH = 7.4): 1.0216246
• Log P: 2.6407635
• 摩尔折射率: 100.0638 cm^3
• 极化性: 38.103264 Å^3
• 极化表面积: 57.28 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: 1.84
• LOG S: -2.22
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4