4-(cyclopropylmethyl)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 494873
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(CN(c2nc(nc(c2)C)NC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H29N5O/c1-12(2)15-11-22(16-9-13(3)20-18(19-4)21-16)8-7-17(24)23(15)10-14-5-6-14/h9,12,14-15H,5-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: DXOCUMLYVUFCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.994751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5022722
• LogD (pH = 7.4): 1.727042
• Log P: 2.3036993
• 摩尔折射率: 97.9827 cm^3
• 极化性: 36.272865 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5