N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 339837
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(scc1CCNC1CCN(c2ncccn2)CC1)c1ccncc1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-7-22-19(23-8-1)25-12-5-16(6-13-25)21-11-4-17-14-26-18(24-17)15-2-9-20-10-3-15/h1-3,7-10,14,16,21H,4-6,11-13H2
• InChIKey: MYDAYNNIMXPLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2130681
• LogD (pH = 7.4): -0.26678616
• Log P: 1.9891719
• 摩尔折射率: 114.1962 cm^3
• 极化性: 40.030796 Å^3
• 极化表面积: 66.83 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: 2.7
• LOG S: -3.17
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6