4-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 450427
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)14-9-15(21-17(19)20-14)16(24)23-7-8-26-12-18(25,11-23)10-22-5-3-4-6-22/h9,13,25H,3-8,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: KKYZBTFSXBOLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-amino-6-isopropylpyrimidine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26321
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7478526
• LogD (pH = 7.4): -1.1579884
• Log P: 0.4577059
• 摩尔折射率: 100.1481 cm^3
• 极化性: 37.806984 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -3.0
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4