4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 417696
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(ccn1)OC)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-26-19-4-9-22-20(23-19)25-12-7-18(15-25)17-5-10-24(11-6-17)14-16-3-2-8-21-13-16/h2-4,8-9,13,17-18H,5-7,10-12,14-15H2,1H3
• InChIKey: IQMQUUDFFDOSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 4-methoxy-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48653653
• LogD (pH = 7.4): 1.2916442
• Log P: 2.525614
• 摩尔折射率: 104.0164 cm^3
• 极化性: 39.374756 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.46
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4