N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-propylpiperidin-4-amine

• ChemBase编号: 389712
• 分子式: C22H39N5
• 平均质量: 373.57856
• 单一同位素质量: 373.32054627
• SMILES: c1(nc(c(cn1)C(NC1CCN(CC1)CCC)C)C)N1CCCCCCC1
• Canonical SMILES: CCCN1CCC(CC1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C22H39N5/c1-4-12-26-15-10-20(11-16-26)24-18(2)21-17-23-22(25-19(21)3)27-13-8-6-5-7-9-14-27/h17-18,20,24H,4-16H2,1-3H3
• InChIKey: QWWGFAPFTJLVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-propylpiperidin-4-amine
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-propylpiperidin-4-amine
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-1-propyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.553746
• LogD (pH = 7.4): 0.891286
• Log P: 3.5884993
• 摩尔折射率: 115.4229 cm^3
• 极化性: 44.35777 Å^3
• 极化表面积: 44.29 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: 4.15
• LOG S: -3.88
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4