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

• ChemBase编号: 441456
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(c2nc(ccn2)NC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CNc1ccnc(n1)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-19-17-9-10-20-18(21-17)23-11-15(16(12-23)22(2)3)13-5-7-14(24-4)8-6-13/h5-10,15-16H,11-12H2,1-4H3,(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: NHYOTGJXJCVKCC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3801035
• LogD (pH = 7.4): 0.7957898
• Log P: 2.3261037
• 摩尔折射率: 99.1645 cm^3
• 极化性: 36.533096 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.36
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5