4-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 559495
• 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)c2cc(ncc2)OC)CC1)N1CCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-27-19-12-16(4-7-21-19)20(26)25-10-5-15(6-11-25)17-13-18(23-14-22-17)24-8-2-3-9-24/h4,7,12-15H,2-3,5-6,8-11H2,1H3
• InChIKey: LQUNVTDHMQVHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-methoxyisonicotinoyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0191925
• LogD (pH = 7.4): 2.0754454
• Log P: 2.076213
• 摩尔折射率: 104.8847 cm^3
• 极化性: 38.855495 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4