7-(cyclopropylmethyl)-2-methyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 742223
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1nc(cn1CCNc1c2c(nc(n1)C)CCN(CC1CC1)CC2)C
• Canonical SMILES: Cc1nc(NCCn2nnc(c2)C)c2c(n1)CCN(CC2)CC1CC1
• InChI: InChI=1S/C18H27N7/c1-13-11-25(23-22-13)10-7-19-18-16-5-8-24(12-15-3-4-15)9-6-17(16)20-14(2)21-18/h11,15H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: XUEBHDRDYJRMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclopropylmethyl)-2-methyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.83278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.627265
• LogD (pH = 7.4): 0.11708741
• Log P: 1.6397523
• 摩尔折射率: 111.7664 cm^3
• 极化性: 36.98405 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.41
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6