2-methoxy-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

• ChemBase编号: 623262
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2CCC(C3CN(Cc4cnc(nc4)OC)CC3)CC2)ncccn1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-26-19-22-11-15(12-23-19)13-24-8-3-17(14-24)16-4-9-25(10-5-16)18-20-6-2-7-21-18/h2,6-7,11-12,16-17H,3-5,8-10,13-14H2,1H3
• InChIKey: ARNUJDABKWNGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-methoxy-5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 2-methoxy-5-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0271579
• LogD (pH = 7.4): 0.7134623
• Log P: 1.9041046
• 摩尔折射率: 102.4701 cm^3
• 极化性: 38.49427 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4