1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]piperidin-4-amine

• ChemBase编号: 691331
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N[C@H]2CN(C[C@@H]2OC)C(C)C)CC1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC1CCN(CC1)c1cc(CC)nc(n1)C)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-6-16-11-20(22-15(4)21-16)24-9-7-17(8-10-24)23-18-12-25(14(2)3)13-19(18)26-5/h11,14,17-19,23H,6-10,12-13H2,1-5H3/t18-,19-/m0/s1
• InChIKey: OVRKPDDYRHUEJM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.972357
• LogD (pH = 7.4): 0.25730625
• Log P: 2.4493825
• 摩尔折射率: 107.065 cm^3
• 极化性: 41.271984 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.33
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6