5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 561910
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C20H33N5O/c1-14(2)18-13-25(9-5-8-24(18)12-16-6-7-16)19(26)17-10-21-20(22-11-17)23-15(3)4/h10-11,14-16,18H,5-9,12-13H2,1-4H3,(H,21,22,23)
• InChIKey: QDBIBUNGVDROAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-N-isopropylpyrimidin-2-amine
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.868956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.064364
• LogD (pH = 7.4): 0.35762167
• Log P: 2.264402
• 摩尔折射率: 107.1732 cm^3
• 极化性: 40.206295 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6