1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 537758
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C1(C(=O)NCc2c3c(cnc2C)CNCC3)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H21N3O/c1-10-13(9-18-14(19)15(2)4-5-15)12-3-6-16-7-11(12)8-17-10/h8,16H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: QMHBETPHNRRLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.388178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.263244
• LogD (pH = 7.4): -0.7310064
• Log P: 0.76560646
• 摩尔折射率: 74.8676 cm^3
• 极化性: 28.956993 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.93
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3