2-amino-1-[2-(furan-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 553708
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2c(nc1c1occc1)CCN(C(=O)CN)CC2)N1CC=CCC1
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)nc(nc2N1CCC=CC1)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c20-13-17(25)23-10-6-14-15(7-11-23)21-18(16-5-4-12-26-16)22-19(14)24-8-2-1-3-9-24/h1-2,4-5,12H,3,6-11,13,20H2
• InChIKey: UZUJKSBTMQRQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[2-(furan-2-yl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-(furan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 2-[4-(3,6-dihydropyridin-1(2H)-yl)-2-(2-furyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8901201
• LogD (pH = 7.4): 0.8380158
• Log P: 1.6425943
• 摩尔折射率: 112.0314 cm^3
• 极化性: 38.121277 Å^3
• 极化表面积: 88.49 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: 1
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3