4-methyl-1-[7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 408590
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(ncn1)CCN(CC1COCC1)CC2)N1CCC(=O)N(CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)c1ncnc2c1CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C19H29N5O2/c1-22-9-10-24(8-4-18(22)25)19-16-2-6-23(12-15-5-11-26-13-15)7-3-17(16)20-14-21-19/h14-15H,2-13H2,1H3
• InChIKey: OAGMJAUWLMQHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-[7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one
• 别名: 4-methyl-1-[7-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.972436
• LogD (pH = 7.4): -1.3949789
• Log P: 0.25466228
• 摩尔折射率: 102.5182 cm^3
• 极化性: 38.399506 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3