1-{2-amino-4-[(cyclopropylmethyl)(methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 787002
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nc(nc2c1CCN(C(=O)Cn1ncnc1)CC2)N)N(CC1CC1)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N(CC1CC1)C)N)Cn1cncn1
• InChI: InChI=1S/C17H24N8O/c1-23(8-12-2-3-12)16-13-4-6-24(7-5-14(13)21-17(18)22-16)15(26)9-25-11-19-10-20-25/h10-12H,2-9H2,1H3,(H2,18,21,22)
• InChIKey: RTURYOSUFYMQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[(cyclopropylmethyl)(methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-amino-4-[(cyclopropylmethyl)(methyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N~4~-(cyclopropylmethyl)-N~4~-methyl-7-(1H-1,2,4-triazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.702919
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7515764
• LogD (pH = 7.4): 0.26177016
• Log P: 0.32525367
• 摩尔折射率: 111.9299 cm^3
• 极化性: 36.39151 Å^3
• 极化表面积: 106.06 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5