1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 753639
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C1CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H29N5O/c1-13-20-8-5-19(21-13)22-18-12-24(11-17(18)15-3-4-15)16-6-9-23(10-7-16)14(2)25/h5,8,15-18H,3-4,6-7,9-12H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: QPRFKQANQQLVQL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.951847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2966561
• LogD (pH = 7.4): -1.2386558
• Log P: 0.7853167
• 摩尔折射率: 99.9258 cm^3
• 极化性: 37.772327 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4