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

• ChemBase编号: 342107
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCc1nc(N(Cc2n[nH]c(c2)C2CC2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-3-17-20-15-7-9-19-8-6-14(15)18(21-17)24(2)11-13-10-16(23-22-13)12-4-5-12/h10,12,19H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: HPZURUOUYGXMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6441427
• LogD (pH = 7.4): 0.56854373
• Log P: 2.6905668
• 摩尔折射率: 97.5714 cm^3
• 极化性: 36.085533 Å^3
• 极化表面积: 69.73 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: 2.02
• LOG S: -2.3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5