5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 392046
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)16-11-21(7-4-8-22(16)9-14-5-6-14)10-15-13(3)19-18(24)20-17(15)23/h12,14,16H,4-11H2,1-3H3,(H2,19,20,23,24)
• InChIKey: BTMULYRJMHRHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.876767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8812945
• LogD (pH = 7.4): -1.9811453
• Log P: 4.983291E-5
• 摩尔折射率: 95.9189 cm^3
• 极化性: 36.927036 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.73
• LOG S: -3.97
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5