1-[4-(cyclopentylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 553731
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1onc(c1)C)CC2)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-10-15(26-23-13)11-18(25)24-8-6-16-17(7-9-24)20-12-21-19(16)22-14-4-2-3-5-14/h10,12,14H,2-9,11H2,1H3,(H,20,21,22)
• InChIKey: SQVRETSEEMOLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopentylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopentylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: N-cyclopentyl-7-[(3-methylisoxazol-5-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.21152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1940073
• LogD (pH = 7.4): 1.247861
• Log P: 1.2485937
• 摩尔折射率: 100.5764 cm^3
• 极化性: 37.045486 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4