N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 758365
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H27N5O/c1-12(2)18-21-7-8-24(18)14(4)19(25)23-11-17-13(3)22-10-15-9-20-6-5-16(15)17/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3,(H,23,25)
• InChIKey: UDCAOEDCTCUDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.078973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8346221
• LogD (pH = 7.4): -0.48430914
• Log P: 1.1449279
• 摩尔折射率: 98.4538 cm^3
• 极化性: 37.857357 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.71
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5