N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 495636
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cnc(nc2)OC)cccn1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H25N5O2/c1-24(16-8-4-3-5-9-16)17-14(7-6-10-20-17)11-21-18(25)15-12-22-19(26-2)23-13-15/h6-7,10,12-13,16H,3-5,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: BZGUQERHIKZJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxypyrimidine-5-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9557688
• LogD (pH = 7.4): 2.6293273
• Log P: 2.6537392
• 摩尔折射率: 101.3186 cm^3
• 极化性: 37.750668 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6