(6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase编号: 860117
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(ncn1)C1CCN(C(=O)c2nc(CO)ccc2)CC1)N1CCCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-13-16-4-3-5-17(23-16)20(27)25-10-6-15(7-11-25)18-12-19(22-14-21-18)24-8-1-2-9-24/h3-5,12,14-15,26H,1-2,6-11,13H2
• InChIKey: QAULTYRYQBZZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC传统名: (6-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• 别名: [6-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.140762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.282398
• LogD (pH = 7.4): 1.3386316
• Log P: 1.3393991
• 摩尔折射率: 104.0297 cm^3
• 极化性: 38.796417 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.64
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4