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

• ChemBase编号: 380385
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)13-10-20(7-3-6-19(13)9-12-4-5-12)25(23,24)14-8-17-16(22)18-15(14)21/h8,11-13H,3-7,9-10H2,1-2H3,(H2,17,18,21,22)
• InChIKey: SXXMYBLXXKMKHR-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]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• LOG S: -3.57
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.72

JChem

• 摩尔折射率: 94.179 cm^3
• 极化性: 37.115894 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.41724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.903495
• LogD (pH = 7.4): -1.2738974
• Log P: -0.19788145