4-cyclopentyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 486440
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nccc1C1CCCC1)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-2-4-16(3-1)18-7-10-22-20(24-18)23-15-19(17-5-8-21-9-6-17)25-11-13-26-14-12-25/h5-10,16,19H,1-4,11-15H2,(H,22,23,24)
• InChIKey: FBPUIEOPUQFJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.050701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7320861
• LogD (pH = 7.4): 2.3505752
• Log P: 2.3683152
• 摩尔折射率: 103.2743 cm^3
• 极化性: 39.30869 Å^3
• 极化表面积: 63.17 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: 2.03
• LOG S: -1.2
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6