(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 595244
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2c(C(C)C)cncn2)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)c1ncncc1C(C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)17-10-21-13-22-20(17)24-11-18(19(12-24)23(3)4)15-6-8-16(25-5)9-7-15/h6-10,13-14,18-19H,11-12H2,1-5H3/t18-,19+/m0/s1
• InChIKey: JGJFNAOJBFMUAY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-isopropylpyrimidin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-isopropyl-4-pyrimidinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.812024
• Log P: 3.4195487
• 摩尔折射率: 103.2155 cm^3
• 极化性: 39.0053 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10786823

Provided by Chembridge

• Log P: 2.62
• LOG S: -2.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0