N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 531614
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c2c(ncn1)CCNCC2)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H27N5/c1-24(2)13-10-17(15-6-4-3-5-7-15)23-19-16-8-11-20-12-9-18(16)21-14-22-19/h3-7,14,17,20H,8-13H2,1-2H3,(H,21,22,23)
• InChIKey: PXUGFYNCFUMLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N~3~,N~3~-dimethyl-1-phenyl-N~1~-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 18.40138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.569413
• LogD (pH = 7.4): -1.9701935
• Log P: 1.8965375
• 摩尔折射率: 101.1317 cm^3
• 极化性: 38.02486 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.16
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6