2-amino-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 494028
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc(nc(c1)C(C)C)N)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C18H28N8O/c1-10(2)12-9-13(22-18(19)21-12)17(27)23-15(11(3)4)16-25-24-14-5-6-20-7-8-26(14)16/h9-11,15,20H,5-8H2,1-4H3,(H,23,27)(H2,19,21,22)
• InChIKey: VBPJNIQSYHVMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.268134
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.199198
• LogD (pH = 7.4): -0.7134551
• Log P: 0.830311
• 摩尔折射率: 105.5669 cm^3
• 极化性: 38.899406 Å^3
• 极化表面积: 123.64 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: 6
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 5