N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-2-methylpyrimidin-4-amine

• ChemBase编号: 742433
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C[C@@H]([C@@H](Nc2nc(ncc2)C)C1)C1CC1)CC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N5O/c1-15-21-7-6-19(22-15)23-18-13-24(12-17(18)16-4-5-16)14-20(2,3)25-8-10-26-11-9-25/h6-7,16-18H,4-5,8-14H2,1-3H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: XYHXHPJMZQFZHQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.952524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5072541
• LogD (pH = 7.4): -0.7186058
• Log P: 1.7117877
• 摩尔折射率: 106.3541 cm^3
• 极化性: 40.621655 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: 2.07
• LOG S: -2.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6