6-{3-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 395159
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCC1=NNC(=O)CC1)CC2)NC1CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C18H24N6O2/c25-16-5-3-13(22-23-16)4-6-17(26)24-9-7-14-15(8-10-24)19-11-20-18(14)21-12-1-2-12/h11-12H,1-10H2,(H,23,25)(H,19,20,21)
• InChIKey: WXAJOFRPPMKYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[4-(cyclopropylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31948894
• LogD (pH = 7.4): -0.2656367
• Log P: -0.26489124
• 摩尔折射率: 98.3585 cm^3
• 极化性: 36.461437 Å^3
• 极化表面积: 99.58 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: 2
• Log P: -0.81
• LOG S: -2.42
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 5