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

• ChemBase编号: 823564
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H25N5/c1-23-11-15-4-3-14(9-16(15)12-23)10-24(2)19-17-5-7-20-8-6-18(17)21-13-22-19/h3-4,9,13,20H,5-8,10-12H2,1-2H3
• InChIKey: HNULOXOSMBMBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)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): -3.287304
• LogD (pH = 7.4): -0.47577608
• Log P: 2.086056
• 摩尔折射率: 99.9091 cm^3
• 极化性: 37.280018 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3