N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 545201
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(c1cnc(N[C@@H]2CC[C@H](N)CC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C21H35N5O/c1-15(2)13-26-10-9-16(14-26)11-24-21(27)17-3-8-20(23-12-17)25-19-6-4-18(22)5-7-19/h3,8,12,15-16,18-19H,4-7,9-11,13-14,22H2,1-2H3,(H,23,25)(H,24,27)/t16?,18-,19+
• InChIKey: QZNMFKMJBMGABS-JLYLLQBASA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-[(cis-4-aminocyclohexyl)amino]-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.63252
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.057654
• LogD (pH = 7.4): -3.6800027
• Log P: 1.5314938
• 摩尔折射率: 112.0382 cm^3
• 极化性: 42.622177 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7