2-(furan-2-yl)-N-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 659850
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(nc2c(c1NCCCn1nc(cc1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1ccn(n1)CCCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H24N6O/c1-14-7-12-25(24-14)11-3-8-21-18-15-5-9-20-10-6-16(15)22-19(23-18)17-4-2-13-26-17/h2,4,7,12-13,20H,3,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: CNUJJIVCPROHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3257169
• LogD (pH = 7.4): -0.1284492
• Log P: 1.9536871
• 摩尔折射率: 124.2157 cm^3
• 极化性: 38.443882 Å^3
• 极化表面积: 80.8 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.45
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 6