N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 718229
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)CCCO3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-13-22-17-7-9-20-8-6-16(17)19(23-13)21-12-14-4-5-18-15(11-14)3-2-10-24-18/h4-5,11,20H,2-3,6-10,12H2,1H3,(H,21,22,23)
• InChIKey: HRWPRKQENNFZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.672157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7494599
• LogD (pH = 7.4): 0.4950744
• Log P: 2.625397
• 摩尔折射率: 97.5752 cm^3
• 极化性: 36.272823 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.76
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3