3-(carbamoylamino)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 368765
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2c(CNC(=O)CCNC(=O)N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCNC(=O)N
• InChI: InChI=1S/C19H23N5O2/c20-19(26)22-10-7-17(25)23-12-15-6-3-9-21-18(15)24-11-8-14-4-1-2-5-16(14)13-24/h1-6,9H,7-8,10-13H2,(H,23,25)(H3,20,22,26)
• InChIKey: KOSCWDJZPRNCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(carbamoylamino)-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-[(aminocarbonyl)amino]-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.741688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30302516
• LogD (pH = 7.4): 0.9434947
• Log P: 0.9652354
• 摩尔折射率: 100.6622 cm^3
• 极化性: 37.643063 Å^3
• 极化表面积: 100.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.26
• 极化表面积: 100.35 Å^2