N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 408751
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(ncc(CN2CCC(CC2)OCc2ncccc2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-2-8-21-19-22-12-16(13-23-19)14-24-10-6-18(7-11-24)25-15-17-5-3-4-9-20-17/h3-5,9,12-13,18H,2,6-8,10-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: QXLYRLCAZZTIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66319543
• LogD (pH = 7.4): 1.0613515
• Log P: 1.5714854
• 摩尔折射率: 101.0864 cm^3
• 极化性: 38.27164 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -0.71
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8