1-{6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 488194
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)15-10-23(11-16(15)21(3)4)18-9-17(19-12-20-18)22-7-5-14(24)6-8-22/h9,12-16,24H,5-8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: QJQVHANEYZMURT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4462404
• LogD (pH = 7.4): -0.057606306
• Log P: 1.9505556
• 摩尔折射率: 100.0825 cm^3
• 极化性: 37.27878 Å^3
• 极化表面积: 55.73 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: 1.21
• LOG S: -1.66
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4