4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 326447
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2nc(nc(c2)OC)N)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)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C18H25N5O2/c1-22(2)15-11-23(16-9-17(25-4)21-18(19)20-16)10-14(15)12-5-7-13(24-3)8-6-12/h5-9,14-15H,10-11H2,1-4H3,(H2,19,20,21)/t14-,15+/m0/s1
• InChIKey: NGSAOUSMUKMUKM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.35259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8756173
• LogD (pH = 7.4): 0.7946072
• Log P: 2.461186
• 摩尔折射率: 100.4478 cm^3
• 极化性: 37.216473 Å^3

Provided by Chembridge

• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.58