N-(pyridin-3-ylmethyl)-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}pyridine-2-carboxamide

• ChemBase编号: 859451
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: [C@H]1([C@@H](N2CCCC2)COC1)Nc1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N[C@H]1COC[C@@H]1N1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-20(23-12-15-4-3-6-21-11-15)17-10-16(5-7-22-17)24-18-13-27-14-19(18)25-8-1-2-9-25/h3-7,10-11,18-19H,1-2,8-9,12-14H2,(H,22,24)(H,23,26)/t18-,19-/m0/s1
• InChIKey: JGHSEEKFZATGQS-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}pyridine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-{[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.501319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.318159
• LogD (pH = 7.4): -0.4527318
• Log P: 0.5207946
• 摩尔折射率: 104.1287 cm^3
• 极化性: 39.437775 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.87
• LOG S: -2.18
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6