2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 422249
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(Cc1cocc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)C1CC1)Cc1cocc1
• InChI: InChI=1S/C17H22N4O/c1-21(10-12-6-9-22-11-12)17-14-4-7-18-8-5-15(14)19-16(20-17)13-2-3-13/h6,9,11,13,18H,2-5,7-8,10H2,1H3
• InChIKey: SPFHJJBSXJKFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-(furan-3-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-(3-furylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40357536
• LogD (pH = 7.4): 0.79250586
• Log P: 2.910312
• 摩尔折射率: 87.3488 cm^3
• 极化性: 32.537918 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.97
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4