N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine

• ChemBase编号: 579668
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncnc(c1)N)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncnc(c1)N
• InChI: InChI=1S/C17H23N5O/c1-23-15-6-2-4-13(8-15)10-22-7-3-5-14(11-22)21-17-9-16(18)19-12-20-17/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3,(H3,18,19,20,21)
• InChIKey: AQIHQHKZZICUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-4,6-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.162518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7907726
• LogD (pH = 7.4): 1.0101613
• Log P: 1.9335136
• 摩尔折射率: 94.5496 cm^3
• 极化性: 34.764797 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5