4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 355392
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)c(c(nc1N(C)C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-12-13(2)21-19(23(3)4)22-18(12)24-10-16(17(20)11-24)14-6-8-15(25-5)9-7-14/h6-9,16-17H,10-11,20H2,1-5H3/t16-,17+/m1/s1
• InChIKey: FCNFSHRDINPKAU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8571867
• LogD (pH = 7.4): 0.31252867
• Log P: 2.7905326
• 摩尔折射率: 102.9627 cm^3
• 极化性: 38.21931 Å^3
• 极化表面积: 67.51 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: 3.12
• LOG S: -3.35
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4