3-(1,2-oxazinan-2-yl)-1-{4-[(propan-2-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one

• ChemBase编号: 511802
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCN1OCCCC1)CC2)NC(C)C
• Canonical SMILES: CC(Nc1ncnc2c1CCN(CC2)C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)21-18-15-5-9-22(10-6-16(15)19-13-20-18)17(24)7-11-23-8-3-4-12-25-23/h13-14H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: CNNRNRKMJLXYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-{4-[(propan-2-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}propan-1-one
• IUPAC传统名: 1-[4-(isopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-isopropyl-7-[3-(1,2-oxazinan-2-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.624668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50860924
• LogD (pH = 7.4): 0.5636432
• Log P: 0.56439203
• 摩尔折射率: 99.3193 cm^3
• 极化性: 37.43427 Å^3
• 极化表面积: 70.59 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: 1.35
• LOG S: -2.89
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5