2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase编号: 561980
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(NC(=O)N)C(C)C
• Canonical SMILES: NC(=O)NC(C(=O)NCc1c(C)ncc2c1CCNC2)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)14(21-16(17)23)15(22)20-8-13-10(3)19-7-11-6-18-5-4-12(11)13/h7,9,14,18H,4-6,8H2,1-3H3,(H,20,22)(H3,17,21,23)
• InChIKey: OYNLOVJJUZMAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC传统名: 2-(carbamoylamino)-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]valinamide

理论计算性质

JChem

• Acid pKa: 14.616449
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.581623
• LogD (pH = 7.4): -2.0493853
• Log P: -0.55277336
• 摩尔折射率: 87.9371 cm^3
• 极化性: 33.892178 Å^3
• 极化表面积: 109.14 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: 4
• Log P: -1.09
• LOG S: -0.61
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5