4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 767644
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: C1(c2nc(ncc2)NCc2occc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1ccco1
• InChI: InChI=1S/C20H21ClN4O/c21-17-6-2-1-5-16(17)20(8-11-22-12-9-20)18-7-10-23-19(25-18)24-14-15-4-3-13-26-15/h1-7,10,13,22H,8-9,11-12,14H2,(H,23,24,25)
• InChIKey: ZOWRQESSIJRDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-furylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.8421755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3009121
• LogD (pH = 7.4): 1.1055565
• Log P: 3.5148304
• 摩尔折射率: 114.7839 cm^3
• 极化性: 39.359585 Å^3
• 极化表面积: 62.98 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: 3.3
• LOG S: -3.7
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5