N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 627247
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(17-13-22-18(23-14-17)16-4-3-7-21-12-16)24-20(5-1-2-6-20)15-25-8-10-27-11-9-25/h3-4,7,12-14H,1-2,5-6,8-11,15H2,(H,24,26)
• InChIKey: XUDSSMYMJMUYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29862615
• LogD (pH = 7.4): 0.882166
• Log P: 0.9672495
• 摩尔折射率: 113.348 cm^3
• 极化性: 39.936275 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5