5-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 384689
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C20H32N4O2/c1-13(2)18-12-24(9-5-8-23(18)11-16-6-7-16)19(25)10-17-14(3)21-15(4)22-20(17)26/h13,16,18H,5-12H2,1-4H3,(H,21,22,26)
• InChIKey: UCHWMRDPHATWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.094107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.56774
• LogD (pH = 7.4): -1.3852886
• Log P: -0.059036337
• 摩尔折射率: 103.6798 cm^3
• 极化性: 39.81069 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5