N-cyclopropyl-2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase编号: 716491
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(CN(c2cc(C(=O)NC3CC3)ccn2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)c1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H32N4O/c1-15(2)19-14-25(11-3-10-24(19)13-16-4-5-16)20-12-17(8-9-22-20)21(26)23-18-6-7-18/h8-9,12,15-16,18-19H,3-7,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: LIZDREXLFZNPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.411228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47609365
• LogD (pH = 7.4): 0.41605872
• Log P: 2.9896824
• 摩尔折射率: 106.1014 cm^3
• 极化性: 40.365322 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6