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

• ChemBase编号: 712387
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(nc(nc1CCN(C(=O)CCc1sccc1)CC2)C)NCC=C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-3-10-20-19-16-8-11-23(12-9-17(16)21-14(2)22-19)18(24)7-6-15-5-4-13-25-15/h3-5,13H,1,6-12H2,2H3,(H,20,21,22)
• InChIKey: ZTGKQMXYRPBQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: N-allyl-2-methyl-7-[3-(2-thienyl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.104591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.835433
• LogD (pH = 7.4): 3.2247007
• Log P: 3.2328482
• 摩尔折射率: 103.6842 cm^3
• 极化性: 38.3369 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6