4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 854131
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCCC(C1)OCc1ccccn1)N
• InChI: InChI=1S/C19H25N5O/c1-3-7-17-14(2)22-19(20)23-18(17)24-11-6-9-16(12-24)25-13-15-8-4-5-10-21-15/h3-5,8,10,16H,1,6-7,9,11-13H2,2H3,(H2,20,22,23)
• InChIKey: LSDJRVQZPQLJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-(prop-2-en-1-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.982367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0378011
• LogD (pH = 7.4): 2.2837534
• Log P: 2.8388994
• 摩尔折射率: 101.1778 cm^3
• 极化性: 37.561543 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.97
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6