(3R,4S)-4-cyclopropyl-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 816469
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C17H27N5/c1-11-12(2)19-17(21-7-3-4-8-21)20-16(11)22-9-14(13-5-6-13)15(18)10-22/h13-15H,3-10,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YMVMMLXZNVJPOF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1412249
• LogD (pH = 7.4): -0.1610662
• Log P: 2.4880593
• 摩尔折射率: 91.2929 cm^3
• 极化性: 33.937218 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.77
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3