4-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 665316
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2cc(ncc2)OC)CCC1)C)N1CCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-23-18(13-19(24-15)25-9-3-4-10-25)17-6-5-11-26(14-17)21(27)16-7-8-22-20(12-16)28-2/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3
• InChIKey: GRPOUCKGRNYHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-methoxyisonicotinoyl)-3-piperidinyl]-2-methyl-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): 2.369556
• LogD (pH = 7.4): 2.760445
• Log P: 2.7686586
• 摩尔折射率: 109.3551 cm^3
• 极化性: 40.617634 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: 1.71
• LOG S: -3.44
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4