4-[2-methyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane

• ChemBase编号: 461797
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N1CCCC1)CC2)N1CCCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-15-20-17-6-11-24(19(25)23-7-2-3-8-23)10-5-16(17)18(21-15)22-9-4-13-26-14-12-22/h2-14H2,1H3
• InChIKey: HVILSUOWSGRQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[2-methyl-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-oxazepane
• 别名: 2-methyl-4-(1,4-oxazepan-4-yl)-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0272373
• LogD (pH = 7.4): 1.3601085
• Log P: 1.3665572
• 摩尔折射率: 102.3405 cm^3
• 极化性: 38.091682 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1