N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 702474
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1ncnc2c1CCNCC2)C)C
• InChI: InChI=1S/C19H27N5/c1-23(2)12-15-5-4-6-16(11-15)13-24(3)19-17-7-9-20-10-8-18(17)21-14-22-19/h4-6,11,14,20H,7-10,12-13H2,1-3H3
• InChIKey: VQECUDFQJCEAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9966433
• LogD (pH = 7.4): -1.25852
• Log P: 2.3348286
• 摩尔折射率: 101.3545 cm^3
• 极化性: 38.01992 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.12
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5