1-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 674222
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CC1)CCc1c(C)onc1C
• InChI: InChI=1S/C19H25N5O2/c1-12-15(13(2)26-23-12)5-6-18(25)24-9-7-16-17(8-10-24)20-11-21-19(16)22-14-3-4-14/h11,14H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: PNTDSLOZTBWQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: N-cyclopropyl-7-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.203773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0289518
• LogD (pH = 7.4): 1.0828519
• Log P: 1.0835853
• 摩尔折射率: 101.2476 cm^3
• 极化性: 36.97059 Å^3
• 极化表面积: 84.15 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: 1.81
• LOG S: -3.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5