[(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 424567
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-22-4-6-23(7-5-22)10-16-11-24(12-17(16)13-25)19(26)15-8-20-18(21-9-15)14-2-3-14/h8-9,14,16-17,25H,2-7,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: SQPHSPKSYDYYNC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4341
• LogD (pH = 7.4): -1.6506448
• Log P: -0.5467259
• 摩尔折射率: 101.5386 cm^3
• 极化性: 38.58007 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.64
• LOG S: -0.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5